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ENAMINE-ZINC02861792

 MMsINC code: MMs01288062
Type: Neutral
Formula: C19H17ClN4O4S
SMILES:   Clc1cc2nccc(N3CCN(S(=O)(=O)c4ccccc4[N+](=O)[O-])CC3)c2cc1
InChI:   InChI=1/C19H17ClN4O4S/c20-14-5-6-15-16(13-14)21-8-7-17(15)22-9-11-23(12-10-22)29(27,28)19-4-2-1-3-18(19)24(25)26/h1-8,13H,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.888 g/mol  logS: -5.28209  SlogP: 3.3073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521096  Sterimol/B1: 2.88848  Sterimol/B2: 3.38296  Sterimol/B3: 3.84654
  Sterimol/B4: 6.69353  Sterimol/L: 18.8112 
 
 Surface and Volume Properties
  Accessible surface: 606.317  Positive charged surface: 299.478  Negative charged surface: 302.92  Volume: 360.875
  Hydrophobic surface: 464.932  Hydrophilic surface: 141.385
 
 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: no related molecules available.