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ASINEX-ZINC04386577

 MMsINC code: MMs00331229
Type: Ionized
Formula: C16H14ClN4O3S2-
SMILES:   Clc1cc2nc(SCC(=O)NCc3ccc(S(=O)([O-])=[NH])cc3)[nH]c2cc1
InChI:   InChI=1/C16H15ClN4O3S2/c17-11-3-6-13-14(7-11)21-16(20-13)25-9-15(22)19-8-10-1-4-12(5-2-10)26(18,23)24/h1-7H,8-9H2,(H4,18,19,20,21,22,23,24)/p-1

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Potential Energy
Epot(MMFF94)=28.5023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.898 g/mol  logS: -6.35348  SlogP: 2.8628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679842  Sterimol/B1: 3.22745  Sterimol/B2: 4.78603  Sterimol/B3: 5.01674
  Sterimol/B4: 5.89675  Sterimol/L: 20.0196 
 
 Surface and Volume Properties
  Accessible surface: 647.778  Positive charged surface: 288.7  Negative charged surface: 359.079  Volume: 336.75
  Hydrophobic surface: 403.834  Hydrophilic surface: 243.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 3  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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Parent related molecule:


MMs00331228
ASINEX-ZINC04386577