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NCID-ZINC05159190

 MMsINC code: MMs02444905
Type: Neutral
Formula: C9H15PS
SMILES:   SP(C)(C)(C)c1ccccc1
InChI:   InChI=1/C9H15PS/c1-10(2,3,11)9-7-5-4-6-8-9/h4-8,11H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.259 g/mol  logS: -1.91522  SlogP: 2.5994  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.246428  Sterimol/B1: 1.969  Sterimol/B2: 3.66972  Sterimol/B3: 3.88331
  Sterimol/B4: 5.79775  Sterimol/L: 11.4846 
 
 Surface and Volume Properties
  Accessible surface: 379.501  Positive charged surface: 214.687  Negative charged surface: 164.814  Volume: 190.5
  Hydrophobic surface: 288.181  Hydrophilic surface: 91.32
 
 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.