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PUBCHEM-ZINC02003962

 MMsINC code: MMs02845083
Type: Neutral
Formula: C10H14ClO2PS
SMILES:   Clc1ccc(OP(=S)(OCC)CC)cc1
InChI:   InChI=1/C10H14ClO2PS/c1-3-12-14(15,4-2)13-10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=38.1347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.713 g/mol  logS: -3.95545  SlogP: 4.0847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620039  Sterimol/B1: 2.4847  Sterimol/B2: 3.00861  Sterimol/B3: 4.21741
  Sterimol/B4: 6.06847  Sterimol/L: 14.8556 
 
 Surface and Volume Properties
  Accessible surface: 464.242  Positive charged surface: 231.968  Negative charged surface: 232.274  Volume: 235.75
  Hydrophobic surface: 359.065  Hydrophilic surface: 105.177
 
 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.