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NCID-ZINC01671479

 MMsINC code: MMs02307483
Type: Neutral
Formula: C12H8Cl2O2S2
SMILES:   Clc1cccc(SSc2cccc(Cl)c2O)c1O
InChI:   InChI=1/C12H8Cl2O2S2/c13-7-3-1-5-9(11(7)15)17-18-10-6-2-4-8(14)12(10)16/h1-6,15-16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.232 g/mol  logS: -6.07862  SlogP: 5.204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137862  Sterimol/B1: 2.36274  Sterimol/B2: 2.55937  Sterimol/B3: 5.14468
  Sterimol/B4: 5.70652  Sterimol/L: 14.8291 
 
 Surface and Volume Properties
  Accessible surface: 484.457  Positive charged surface: 172.443  Negative charged surface: 312.014  Volume: 252.75
  Hydrophobic surface: 405.542  Hydrophilic surface: 78.915
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.