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ASINEX-ZINC00085351

 MMsINC code: MMs00072224
Type: Neutral
Formula: C13H18ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)N(C)C)cc1
InChI:   InChI=1/C13H18ClN3O3S/c1-15(2)13(18)16-7-9-17(10-8-16)21(19,20)12-5-3-11(14)4-6-12/h3-6H,7-10H2,1-2H3

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Potential Energy
Epot(MMFF94)=86.7441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.824 g/mol  logS: -1.98338  SlogP: 1.3279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103019  Sterimol/B1: 2.76916  Sterimol/B2: 3.89967  Sterimol/B3: 4.4888
  Sterimol/B4: 5.72255  Sterimol/L: 16.3297 
 
 Surface and Volume Properties
  Accessible surface: 527.443  Positive charged surface: 329.676  Negative charged surface: 197.768  Volume: 284.75
  Hydrophobic surface: 443.287  Hydrophilic surface: 84.156
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.