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ASINEX-ZINC04543499

 MMsINC code: MMs00351262
Type: Neutral
Formula: C17H18ClN3O4S
SMILES:   Clc1cccc([N+](=O)[O-])c1N1CCN(S(=O)(=O)c2ccc(cc2)C)CC1
InChI:   InChI=1/C17H18ClN3O4S/c1-13-5-7-14(8-6-13)26(24,25)20-11-9-19(10-12-20)17-15(18)3-2-4-16(17)21(22)23/h2-8H,9-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.867 g/mol  logS: -5.16747  SlogP: 3.06752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119616  Sterimol/B1: 2.88654  Sterimol/B2: 3.60237  Sterimol/B3: 3.65659
  Sterimol/B4: 7.58327  Sterimol/L: 15.4322 
 
 Surface and Volume Properties
  Accessible surface: 564.568  Positive charged surface: 297.117  Negative charged surface: 267.451  Volume: 333.75
  Hydrophobic surface: 433.773  Hydrophilic surface: 130.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.