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PUBCHEM-ZINC06604124

 MMsINC code: MMs03817515
Type: Neutral
Formula: C15H15ClN2O2S2
SMILES:   Clc1ccc(NC(=S)Nc2sc(cc2C(OC)=O)CC)cc1
InChI:   InChI=1/C15H15ClN2O2S2/c1-3-11-8-12(14(19)20-2)13(22-11)18-15(21)17-10-6-4-9(16)5-7-10/h4-8H,3H2,1-2H3,(H2,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.882 g/mol  logS: -6.06488  SlogP: 4.55937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316418  Sterimol/B1: 2.37284  Sterimol/B2: 2.38676  Sterimol/B3: 3.39864
  Sterimol/B4: 9.44102  Sterimol/L: 16.5363 
 
 Surface and Volume Properties
  Accessible surface: 584.842  Positive charged surface: 338.652  Negative charged surface: 246.189  Volume: 307.625
  Hydrophobic surface: 455.28  Hydrophilic surface: 129.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.