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ASINEX-ZINC04749157

 MMsINC code: MMs00369261
Type: Neutral
Formula: C17H18ClN3O4S
SMILES:   Clc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CC1)Cc1ccccc1
InChI:   InChI=1/C17H18ClN3O4S/c18-16-7-6-15(21(22)23)12-17(16)26(24,25)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.867 g/mol  logS: -4.63759  SlogP: 3.0211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104372  Sterimol/B1: 2.90169  Sterimol/B2: 3.42303  Sterimol/B3: 5.16883
  Sterimol/B4: 6.67494  Sterimol/L: 16.3764 
 
 Surface and Volume Properties
  Accessible surface: 590.395  Positive charged surface: 296.028  Negative charged surface: 294.367  Volume: 333.75
  Hydrophobic surface: 452.379  Hydrophilic surface: 138.016
 
 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


MMs00369262
ASINEX-ZINC04749157