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CHEMSTAR-ZINC04016201

 MMsINC code: MMs01087325
Type: Neutral
Formula: C13H14Cl2N3O3PS
SMILES:   Clc1cc(Cl)cnc1Oc1ccc(OCCOP(=S)(N)N)cc1
InChI:   InChI=1/C13H14Cl2N3O3PS/c14-9-7-12(15)13(18-8-9)21-11-3-1-10(2-4-11)19-5-6-20-22(16,17)23/h1-4,7-8H,5-6H2,(H4,16,17,23)

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Potential Energy
Epot(MMFF94)=16.6332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.219 g/mol  logS: -4.93107  SlogP: 3.718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567198  Sterimol/B1: 3.41884  Sterimol/B2: 3.86492  Sterimol/B3: 4.75723
  Sterimol/B4: 4.96715  Sterimol/L: 18.7559 
 
 Surface and Volume Properties
  Accessible surface: 638.806  Positive charged surface: 318.214  Negative charged surface: 320.593  Volume: 315.75
  Hydrophobic surface: 433.838  Hydrophilic surface: 204.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.