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ASINEX-ZINC04851778

 MMsINC code: MMs00382157
Type: Neutral
Formula: C18H19ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCC(CC2)Cc2ccccc2)cc1[N+](=O)[O-]
InChI:   InChI=1/C18H19ClN2O4S/c19-17-7-6-16(13-18(17)21(22)23)26(24,25)20-10-8-15(9-11-20)12-14-4-2-1-3-5-14/h1-7,13,15H,8-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.879 g/mol  logS: -5.59449  SlogP: 3.89157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929574  Sterimol/B1: 3.27438  Sterimol/B2: 3.36417  Sterimol/B3: 5.429
  Sterimol/B4: 5.98352  Sterimol/L: 17.2118 
 
 Surface and Volume Properties
  Accessible surface: 602.594  Positive charged surface: 289.145  Negative charged surface: 313.449  Volume: 339
  Hydrophobic surface: 476.837  Hydrophilic surface: 125.757
 
 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.