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ASINEX-ZINC04070583

 MMsINC code: MMs00301893
Type: Neutral
Formula: C17H12ClN3O3S
SMILES:   Clc1ccccc1Cc1sc(nc1)NC(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H12ClN3O3S/c18-14-7-3-1-5-11(14)9-12-10-19-17(25-12)20-16(22)13-6-2-4-8-15(13)21(23)24/h1-8,10H,9H2,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.82 g/mol  logS: -6.30661  SlogP: 4.54777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070331  Sterimol/B1: 3.7361  Sterimol/B2: 3.79401  Sterimol/B3: 4.69728
  Sterimol/B4: 5.54158  Sterimol/L: 16.9659 
 
 Surface and Volume Properties
  Accessible surface: 587.872  Positive charged surface: 279.398  Negative charged surface: 308.474  Volume: 314
  Hydrophobic surface: 464.455  Hydrophilic surface: 123.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.