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NCID-ZINC01603147

 MMsINC code: MMs02255890
Type: Neutral
Formula: C14H14ClO2PS
SMILES:   Clc1ccc(OP(=S)(OCC)c2ccccc2)cc1
InChI:   InChI=1/C14H14ClO2PS/c1-2-16-18(19,14-6-4-3-5-7-14)17-13-10-8-12(15)9-11-13/h3-11H,2H2,1H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=67.4426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.757 g/mol  logS: -5.4521  SlogP: 4.3903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13193  Sterimol/B1: 2.53953  Sterimol/B2: 2.95001  Sterimol/B3: 4.51942
  Sterimol/B4: 8.26958  Sterimol/L: 14.8437 
 
 Surface and Volume Properties
  Accessible surface: 520.094  Positive charged surface: 248.516  Negative charged surface: 271.577  Volume: 278.625
  Hydrophobic surface: 437.592  Hydrophilic surface: 82.502
 
 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.