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ASINEX-ZINC00799985

 MMsINC code: MMs00169630
Type: Neutral
Formula: C20H22Cl2N2O4S
SMILES:   Clc1ccccc1CNC(=O)C1CCCN(S(=O)(=O)c2cc(Cl)c(OC)cc2)C1
InChI:   InChI=1/C20H22Cl2N2O4S/c1-28-19-9-8-16(11-18(19)22)29(26,27)24-10-4-6-15(13-24)20(25)23-12-14-5-2-3-7-17(14)21/h2-3,5,7-9,11,15H,4,6,10,12-13H2,1H3,(H,23,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=52.1731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.378 g/mol  logS: -5.06673  SlogP: 3.9855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108034  Sterimol/B1: 2.43408  Sterimol/B2: 4.18918  Sterimol/B3: 4.81978
  Sterimol/B4: 10.0411  Sterimol/L: 16.5562 
 
 Surface and Volume Properties
  Accessible surface: 688.84  Positive charged surface: 372.669  Negative charged surface: 316.171  Volume: 392.625
  Hydrophobic surface: 589.174  Hydrophilic surface: 99.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.