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PUBCHEM-ZINC00988493

 MMsINC code: MMs02750737
Type: Neutral
Formula: C13H10S3
SMILES:   S1c2c(SC1=Cc1sccc1C)cccc2
InChI:   InChI=1/C13H10S3/c1-9-6-7-14-12(9)8-13-15-10-4-2-3-5-11(10)16-13/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.421 g/mol  logS: -4.74747  SlogP: 5.25292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00420769  Sterimol/B1: 2.19026  Sterimol/B2: 2.51202  Sterimol/B3: 2.68668
  Sterimol/B4: 6.13533  Sterimol/L: 14.5275 
 
 Surface and Volume Properties
  Accessible surface: 457.385  Positive charged surface: 204.933  Negative charged surface: 252.452  Volume: 236.625
  Hydrophobic surface: 389.258  Hydrophilic surface: 68.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.