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ASINEX-ZINC04386577

 MMsINC code: MMs00331228
Type: Neutral
Formula: C16H15ClN4O3S2
SMILES:   Clc1cc2nc(SCC(=O)NCc3ccc(S(=O)(=O)N)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,(H,19,22)(H,20,21)(H2,18,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.9492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.906 g/mol  logS: -6.32909  SlogP: 2.5386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0251998  Sterimol/B1: 2.42826  Sterimol/B2: 4.28467  Sterimol/B3: 4.817
  Sterimol/B4: 6.54859  Sterimol/L: 20.9812 
 
 Surface and Volume Properties
  Accessible surface: 657.636  Positive charged surface: 326.306  Negative charged surface: 331.33  Volume: 337.875
  Hydrophobic surface: 386.998  Hydrophilic surface: 270.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00331229
ASINEX-ZINC04386577