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PUBCHEM-ZINC00330246

 MMsINC code: MMs02656415
Type: Neutral
Formula: C14H14S3
SMILES:   s1cccc1C(Sc1c(cc(cc1C)C)C)=S
InChI:   InChI=1/C14H14S3/c1-9-7-10(2)13(11(3)8-9)17-14(15)12-5-4-6-16-12/h4-8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.464 g/mol  logS: -6.4163  SlogP: 5.14116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727636  Sterimol/B1: 3.18722  Sterimol/B2: 4.32131  Sterimol/B3: 4.45942
  Sterimol/B4: 5.00626  Sterimol/L: 15.0955 
 
 Surface and Volume Properties
  Accessible surface: 490.177  Positive charged surface: 229.304  Negative charged surface: 260.873  Volume: 263.5
  Hydrophobic surface: 432.124  Hydrophilic surface: 58.053
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.