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CHEMBRIDGE-ZINC01186189

 MMsINC code: MMs00683584
Type: Neutral
Formula: C18H12Cl2N2O3S2
SMILES:   Clc1ccccc1\C=C\1/SC(=S)N(CC(=O)Nc2cc(Cl)ccc2O)C/1=O
InChI:   InChI=1/C18H12Cl2N2O3S2/c19-11-5-6-14(23)13(8-11)21-16(24)9-22-17(25)15(27-18(22)26)7-10-3-1-2-4-12(10)20/h1-8,23H,9H2,(H,21,24)/b15-7-

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Potential Energy
Epot(MMFF94)=97.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.343 g/mol  logS: -7.34101  SlogP: 4.5389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735401  Sterimol/B1: 4.26638  Sterimol/B2: 4.36165  Sterimol/B3: 5.41762
  Sterimol/B4: 5.86558  Sterimol/L: 18.2126 
 
 Surface and Volume Properties
  Accessible surface: 643.802  Positive charged surface: 251.926  Negative charged surface: 391.876  Volume: 355.75
  Hydrophobic surface: 434.264  Hydrophilic surface: 209.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.