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NCID-ZINC01622838

 MMsINC code: MMs02270404
Type: Neutral
Formula: C15H17OPS
SMILES:   S(CCP(=O)(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H17OPS/c1-17(16,14-8-4-2-5-9-14)12-13-18-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=44.9349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.34 g/mol  logS: -3.74186  SlogP: 3.0269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387958  Sterimol/B1: 2.33014  Sterimol/B2: 2.36802  Sterimol/B3: 4.50545
  Sterimol/B4: 5.89146  Sterimol/L: 17.0631 
 
 Surface and Volume Properties
  Accessible surface: 525.942  Positive charged surface: 271.587  Negative charged surface: 254.355  Volume: 275.125
  Hydrophobic surface: 445.233  Hydrophilic surface: 80.709
 
 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.