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ENAMINE-ZINC02642801

 MMsINC code: MMs01269953
Type: Neutral
Formula: C19H23ClN4O4S2
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)NC2CCS(=O)(=O)C2)n1CC1OCCC1
InChI:   InChI=1/C19H23ClN4O4S2/c20-14-5-3-13(4-6-14)18-22-23-19(24(18)10-16-2-1-8-28-16)29-11-17(25)21-15-7-9-30(26,27)12-15/h3-6,15-16H,1-2,7-12H2,(H,21,25)/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=78.9882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.002 g/mol  logS: -6.24985  SlogP: 2.4393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352851  Sterimol/B1: 3.43106  Sterimol/B2: 3.7367  Sterimol/B3: 5.00947
  Sterimol/B4: 6.98611  Sterimol/L: 21.394 
 
 Surface and Volume Properties
  Accessible surface: 715.313  Positive charged surface: 404.593  Negative charged surface: 310.721  Volume: 398
  Hydrophobic surface: 535.797  Hydrophilic surface: 179.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.