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ANALYTICONDISCOVERY-ZINC04147960

 MMsINC code: MMs00029223
Type: Neutral
Formula: C16H24N4O7S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)C)CC1C(=O)NC(Cc1cccnc1)C(OC)=O)C
InChI:   InChI=1/C16H24N4O7S2/c1-27-16(22)13(9-12-5-4-6-17-10-12)18-15(21)14-11-19(28(2,23)24)7-8-20(14)29(3,25)26/h4-6,10,13-14H,7-9,11H2,1-3H3,(H,18,21)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.521 g/mol  logS: -0.65943  SlogP: -1.81273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153343  Sterimol/B1: 2.53027  Sterimol/B2: 2.8664  Sterimol/B3: 4.85765
  Sterimol/B4: 10.3422  Sterimol/L: 14.5265 
 
 Surface and Volume Properties
  Accessible surface: 637.799  Positive charged surface: 423.422  Negative charged surface: 214.377  Volume: 373.5
  Hydrophobic surface: 480.967  Hydrophilic surface: 156.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.