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ACROSORGANICS-ZINC02539259

 MMsINC code: MMs00014025
Type: Neutral
Formula: C9H10S
SMILES:   S(C1CC1)c1ccccc1
InChI:   InChI=1/C9H10S/c1-2-4-8(5-3-1)10-9-6-7-9/h1-5,9H,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.245 g/mol  logS: -2.95866  SlogP: 2.9411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504222  Sterimol/B1: 2.63772  Sterimol/B2: 3.12713  Sterimol/B3: 3.34007
  Sterimol/B4: 4.54617  Sterimol/L: 11.2035 
 
 Surface and Volume Properties
  Accessible surface: 352.997  Positive charged surface: 190.369  Negative charged surface: 162.628  Volume: 159
  Hydrophobic surface: 280.452  Hydrophilic surface: 72.545
 
 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.