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CHEMBRIDGE-ZINC00301416

 MMsINC code: MMs00603977
Type: Neutral
Formula: C11H17PS
SMILES:   S=P(Cc1ccccc1)(CC)CC
InChI:   InChI=1/C11H17PS/c1-3-12(13,4-2)10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.297 g/mol  logS: -2.77786  SlogP: 3.9723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145543  Sterimol/B1: 2.56215  Sterimol/B2: 3.26308  Sterimol/B3: 4.44486
  Sterimol/B4: 6.67365  Sterimol/L: 11.8915 
 
 Surface and Volume Properties
  Accessible surface: 418.839  Positive charged surface: 251.1  Negative charged surface: 167.739  Volume: 222
  Hydrophobic surface: 339.722  Hydrophilic surface: 79.117
 
 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.