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ASINEX-ZINC00893735

 MMsINC code: MMs00210702
Type: Neutral
Formula: C18H16ClN3O4S2
SMILES:   Clc1ccccc1C(=O)Nc1sc(nn1)CCS(=O)(=O)c1ccc(OC)cc1
InChI:   InChI=1/C18H16ClN3O4S2/c1-26-12-6-8-13(9-7-12)28(24,25)11-10-16-21-22-18(27-16)20-17(23)14-4-2-3-5-15(14)19/h2-9H,10-11H2,1H3,(H,20,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.928 g/mol  logS: -5.87963  SlogP: 3.46877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050656  Sterimol/B1: 2.28777  Sterimol/B2: 4.44721  Sterimol/B3: 4.60688
  Sterimol/B4: 7.87756  Sterimol/L: 20.9362 
 
 Surface and Volume Properties
  Accessible surface: 683.295  Positive charged surface: 340.127  Negative charged surface: 343.169  Volume: 364
  Hydrophobic surface: 538.105  Hydrophilic surface: 145.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.