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PUBCHEM-ZINC06031945

 MMsINC code: MMs03504614
Type: Neutral
Formula: C11H17OPS
SMILES:   S(P(=O)(C(C)(C)C)c1ccccc1)C
InChI:   InChI=1/C11H17OPS/c1-11(2,3)13(12,14-4)10-8-6-5-7-9-10/h5-9H,1-4H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.296 g/mol  logS: -3.01155  SlogP: 2.6813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26074  Sterimol/B1: 2.22119  Sterimol/B2: 4.65788  Sterimol/B3: 4.83009
  Sterimol/B4: 5.54465  Sterimol/L: 11.5441 
 
 Surface and Volume Properties
  Accessible surface: 413.225  Positive charged surface: 215.912  Negative charged surface: 197.313  Volume: 224.75
  Hydrophobic surface: 306.374  Hydrophilic surface: 106.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.