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ASINEX-ZINC00846615

 MMsINC code: MMs00190379
Type: Neutral
Formula: C17H12ClN3O3S
SMILES:   Clc1ccccc1Cc1sc(nc1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H12ClN3O3S/c18-15-4-2-1-3-12(15)9-14-10-19-17(25-14)20-16(22)11-5-7-13(8-6-11)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)=86.5839 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: 0.0524616  Sterimol/B1: 2.55994  Sterimol/B2: 3.59807  Sterimol/B3: 4.97509
  Sterimol/B4: 5.46176  Sterimol/L: 18.4856 
 
 Surface and Volume Properties
  Accessible surface: 587.818  Positive charged surface: 264.991  Negative charged surface: 322.826  Volume: 312.875
  Hydrophobic surface: 443.578  Hydrophilic surface: 144.24
 
 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.