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NCID-ZINC01651922

 MMsINC code: MMs02291206
Type: Neutral
Formula: C10H12S
SMILES:   S(CC=C)c1ccc(cc1)C
InChI:   InChI=1/C10H12S/c1-3-8-11-10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.272 g/mol  logS: -3.37643  SlogP: 3.27312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328897  Sterimol/B1: 2.79368  Sterimol/B2: 2.80094  Sterimol/B3: 2.95857
  Sterimol/B4: 4.83198  Sterimol/L: 13.5508 
 
 Surface and Volume Properties
  Accessible surface: 390.621  Positive charged surface: 209.124  Negative charged surface: 181.497  Volume: 177.375
  Hydrophobic surface: 297.383  Hydrophilic surface: 93.238
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.