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CHEMBRIDGE-ZINC00471140

 MMsINC code: MMs00626891
Type: Neutral
Formula: C12H8Cl2N2O2S2
SMILES:   Clc1cc(NC(=S)NC(=O)c2sccc2)cc(Cl)c1O
InChI:   InChI=1/C12H8Cl2N2O2S2/c13-7-4-6(5-8(14)10(7)17)15-12(19)16-11(18)9-2-1-3-20-9/h1-5,17H,(H2,15,16,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.246 g/mol  logS: -5.73166  SlogP: 3.8873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165708  Sterimol/B1: 2.96532  Sterimol/B2: 3.01766  Sterimol/B3: 4.51191
  Sterimol/B4: 4.54654  Sterimol/L: 16.5468 
 
 Surface and Volume Properties
  Accessible surface: 524.64  Positive charged surface: 188.37  Negative charged surface: 336.27  Volume: 266
  Hydrophobic surface: 373.743  Hydrophilic surface: 150.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.