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ASINEX-ZINC00086451

 MMsINC code: MMs00072422
Type: Neutral
Formula: C9H6S3
SMILES:   S1SC=C(c2ccccc2)C1=S
InChI:   InChI=1/C9H6S3/c10-9-8(6-11-12-9)7-4-2-1-3-5-7/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.345 g/mol  logS: -5.52571  SlogP: 3.7499  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125933  Sterimol/B1: 2.94824  Sterimol/B2: 3.47689  Sterimol/B3: 4.17248
  Sterimol/B4: 4.3255  Sterimol/L: 11.3566 
 
 Surface and Volume Properties
  Accessible surface: 374.118  Positive charged surface: 118.393  Negative charged surface: 255.725  Volume: 180.375
  Hydrophobic surface: 309.775  Hydrophilic surface: 64.343
 
 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.