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PUBCHEM-ZINC06094965

 MMsINC code: MMs03541046
Type: Neutral
Formula: C12H10S3
SMILES:   S1SSCc2c3c(C1)cccc3ccc2
InChI:   InChI=1/C12H10S3/c1-3-9-4-2-6-11-8-14-15-13-7-10(5-1)12(9)11/h1-6H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.41 g/mol  logS: -6.5582  SlogP: 5.4158  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.304521  Sterimol/B1: 2.9114  Sterimol/B2: 2.96553  Sterimol/B3: 4.40961
  Sterimol/B4: 7.60619  Sterimol/L: 9.62115 
 
 Surface and Volume Properties
  Accessible surface: 409.774  Positive charged surface: 195.038  Negative charged surface: 172.875  Volume: 221
  Hydrophobic surface: 315.647  Hydrophilic surface: 94.127
 
 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.