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PUBCHEM-ZINC03645991

 MMsINC code: MMs03032811
Type: Neutral
Formula: C9H12O2S3
SMILES:   S(C)c1c(O)c(SC)cc(O)c1SC
InChI:   InChI=1/C9H12O2S3/c1-12-6-4-5(10)8(13-2)9(14-3)7(6)11/h4,10-11H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.391 g/mol  logS: -3.72518  SlogP: 3.2635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941306  Sterimol/B1: 3.03161  Sterimol/B2: 3.18053  Sterimol/B3: 4.64183
  Sterimol/B4: 4.70072  Sterimol/L: 12.0739 
 
 Surface and Volume Properties
  Accessible surface: 430.033  Positive charged surface: 222.689  Negative charged surface: 207.343  Volume: 217.625
  Hydrophobic surface: 262.277  Hydrophilic surface: 167.756
 
 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.