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MAYBRIDGE-ZINC01025238

 MMsINC code: MMs02148271
Type: Neutral
Formula: C9H8O2S2
SMILES:   S1CCSC1=CC(=O)c1occc1
InChI:   InChI=1/C9H8O2S2/c10-7(8-2-1-3-11-8)6-9-12-4-5-13-9/h1-3,6H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.293 g/mol  logS: -4.20129  SlogP: 2.7837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0122205  Sterimol/B1: 2.36996  Sterimol/B2: 2.37248  Sterimol/B3: 3.26341
  Sterimol/B4: 4.15705  Sterimol/L: 13.2268 
 
 Surface and Volume Properties
  Accessible surface: 391.066  Positive charged surface: 200.805  Negative charged surface: 190.261  Volume: 183.875
  Hydrophobic surface: 275.322  Hydrophilic surface: 115.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.