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NCID-ZINC01600093

 MMsINC code: MMs02253294
Type: Neutral
Formula: C14H21Cl2O3PS
SMILES:   Clc1cc(Cl)ccc1OP(=S)(OCCCC)OCCCC
InChI:   InChI=1/C14H21Cl2O3PS/c1-3-5-9-17-20(21,18-10-6-4-2)19-14-8-7-12(15)11-13(14)16/h7-8,11H,3-6,9-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=40.4056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.265 g/mol  logS: -6.37828  SlogP: 6.2301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752488  Sterimol/B1: 2.33053  Sterimol/B2: 4.21959  Sterimol/B3: 4.76053
  Sterimol/B4: 11.6441  Sterimol/L: 15.4621 
 
 Surface and Volume Properties
  Accessible surface: 636.746  Positive charged surface: 359.856  Negative charged surface: 276.89  Volume: 327.25
  Hydrophobic surface: 540.65  Hydrophilic surface: 96.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.