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ASINEX-ZINC00801523

 MMsINC code: MMs00170404
Type: Neutral
Formula: C15H21ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2C(=O)NCC(C)C)cc1
InChI:   InChI=1/C15H21ClN2O3S/c1-11(2)10-17-15(19)14-4-3-9-18(14)22(20,21)13-7-5-12(16)6-8-13/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,17,19)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=51.4339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.863 g/mol  logS: -3.48843  SlogP: 2.2653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102543  Sterimol/B1: 2.58129  Sterimol/B2: 5.48106  Sterimol/B3: 5.7922
  Sterimol/B4: 6.00254  Sterimol/L: 14.9818 
 
 Surface and Volume Properties
  Accessible surface: 580.367  Positive charged surface: 333.691  Negative charged surface: 246.676  Volume: 311.625
  Hydrophobic surface: 470.731  Hydrophilic surface: 109.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.