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ANALYTICONDISCOVERY-ZINC04277803

 MMsINC code: MMs00035337
Type: Ionized
Formula: C28H37N4O7S+
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)C(=O)C1CC[N
H2+]CC1)c1ccccc1
InChI:   InChI=1/C28H36N4O7S/c1-38-22-10-8-20(9-11-22)18-24(28(35)39-2)30-26(33)25-19-31(27(34)21-12-14-29-15-13-21)16-17-32(25)40(36,37)23-6-4-3-5-7-23/h3-11,21,24-25,29H,12-19H2,1-2H3,(H,30,33)/p+1/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 573.691 g/mol  logS: -4.02576  SlogP: -0.22943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172081  Sterimol/B1: 2.42068  Sterimol/B2: 3.91116  Sterimol/B3: 7.57052
  Sterimol/B4: 12.1258  Sterimol/L: 17.5979 
 
 Surface and Volume Properties
  Accessible surface: 838.339  Positive charged surface: 623.357  Negative charged surface: 214.982  Volume: 534.625
  Hydrophobic surface: 669.335  Hydrophilic surface: 169.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs00035336
ANALYTICONDISCOVERY-ZINC04277803