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IBS-ZINC00517434

 MMsINC code: MMs01743784
Type: Neutral
Formula: C10H6O2S3
SMILES:   s1c(Sc2ccsc2)c(cc1C=O)C=O
InChI:   InChI=1/C10H6O2S3/c11-4-7-3-9(5-12)15-10(7)14-8-1-2-13-6-8/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.9627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.354 g/mol  logS: -4.01404  SlogP: 3.5858  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102089  Sterimol/B1: 2.47614  Sterimol/B2: 4.54893  Sterimol/B3: 4.76463
  Sterimol/B4: 5.37984  Sterimol/L: 11.5599 
 
 Surface and Volume Properties
  Accessible surface: 427.241  Positive charged surface: 178.188  Negative charged surface: 249.053  Volume: 207.25
  Hydrophobic surface: 298.801  Hydrophilic surface: 128.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.