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MAYBRIDGE-ZINC00098504

 MMsINC code: MMs02131350
Type: Neutral
Formula: C9H6S3
SMILES:   S1SC(=S)C=C1c1ccccc1
InChI:   InChI=1/C9H6S3/c10-9-6-8(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)=38.6326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.345 g/mol  logS: -5.81492  SlogP: 3.7499  Reactive groups: 1
 
 Topological Properties
  Globularity: 5.58613e-07  Sterimol/B1: 2.33068  Sterimol/B2: 2.33532  Sterimol/B3: 3.5493
  Sterimol/B4: 4.64241  Sterimol/L: 12.5414 
 
 Surface and Volume Properties
  Accessible surface: 383.362  Positive charged surface: 113.2  Negative charged surface: 270.162  Volume: 182.25
  Hydrophobic surface: 302.191  Hydrophilic surface: 81.171
 
 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.