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ANALYTICONDISCOVERY-ZINC04277803

 MMsINC code: MMs00035336
Type: Neutral
Formula: C28H36N4O7S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)C(=O)C1CCNC
C1)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)/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.683 g/mol  logS: -4.05015  SlogP: 0.79677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218455  Sterimol/B1: 2.45095  Sterimol/B2: 3.16449  Sterimol/B3: 9.32453
  Sterimol/B4: 11.1779  Sterimol/L: 18.8414 
 
 Surface and Volume Properties
  Accessible surface: 839.126  Positive charged surface: 616.892  Negative charged surface: 222.234  Volume: 523
  Hydrophobic surface: 711.236  Hydrophilic surface: 127.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00035337
ANALYTICONDISCOVERY-ZINC04277803