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NCID-ZINC01698447

 MMsINC code: MMs02328742
Type: Neutral
Formula: C14H12S
SMILES:   S1C(C1c1ccccc1)c1ccccc1
InChI:   InChI=1/C14H12S/c1-3-7-11(8-4-1)13-14(15-13)12-9-5-2-6-10-12/h1-10,13-14H/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.316 g/mol  logS: -4.26706  SlogP: 4.4068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909189  Sterimol/B1: 3.06768  Sterimol/B2: 3.13565  Sterimol/B3: 3.23714
  Sterimol/B4: 5.06235  Sterimol/L: 14.0137 
 
 Surface and Volume Properties
  Accessible surface: 436.594  Positive charged surface: 216.651  Negative charged surface: 219.943  Volume: 218.875
  Hydrophobic surface: 394.636  Hydrophilic surface: 41.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.