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CHEMBRIDGE-ZINC00282228

 MMsINC code: MMs00600883
Type: Neutral
Formula: C10H15PS
SMILES:   S=P(CC)(CC)c1ccccc1
InChI:   InChI=1/C10H15PS/c1-3-11(12,4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.27 g/mol  logS: -2.83382  SlogP: 2.8312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103818  Sterimol/B1: 2.56598  Sterimol/B2: 3.60195  Sterimol/B3: 4.08165
  Sterimol/B4: 6.45761  Sterimol/L: 11.3734 
 
 Surface and Volume Properties
  Accessible surface: 395.088  Positive charged surface: 220.742  Negative charged surface: 174.346  Volume: 204.25
  Hydrophobic surface: 304.949  Hydrophilic surface: 90.139
 
 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.