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PUBCHEM-ZINC02016089

 MMsINC code: MMs02852213
Type: Neutral
Formula: C15H17O2PS
SMILES:   S(P(OCC)(=O)c1ccccc1)Cc1ccccc1
InChI:   InChI=1/C15H17O2PS/c1-2-17-18(16,15-11-7-4-8-12-15)19-13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.339 g/mol  logS: -4.37959  SlogP: 3.6711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168405  Sterimol/B1: 2.17099  Sterimol/B2: 3.32312  Sterimol/B3: 4.60133
  Sterimol/B4: 8.20463  Sterimol/L: 13.7918 
 
 Surface and Volume Properties
  Accessible surface: 526.509  Positive charged surface: 299.663  Negative charged surface: 226.846  Volume: 281.75
  Hydrophobic surface: 451.105  Hydrophilic surface: 75.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.