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NCID-ZINC00330156

 MMsINC code: MMs02214013
Type: Neutral
Formula: C13H10S3
SMILES:   S(C(Sc1ccccc1)=S)c1ccccc1
InChI:   InChI=1/C13H10S3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.421 g/mol  logS: -6.91857  SlogP: 4.8559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107586  Sterimol/B1: 2.31133  Sterimol/B2: 3.61032  Sterimol/B3: 3.72691
  Sterimol/B4: 5.63727  Sterimol/L: 13.2548 
 
 Surface and Volume Properties
  Accessible surface: 469.349  Positive charged surface: 218.871  Negative charged surface: 250.478  Volume: 242
  Hydrophobic surface: 361.077  Hydrophilic surface: 108.272
 
 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.