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ASINEX-ZINC00873075

 MMsINC code: MMs00202609
Type: Neutral
Formula: C17H11Cl2N3O3S
SMILES:   Clc1cc(ccc1Cl)Cc1sc(nc1)NC(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H11Cl2N3O3S/c18-13-6-5-10(8-14(13)19)7-11-9-20-17(26-11)21-16(23)12-3-1-2-4-15(12)22(24)25/h1-6,8-9H,7H2,(H,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.265 g/mol  logS: -7.0409  SlogP: 5.20117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0510913  Sterimol/B1: 2.55331  Sterimol/B2: 4.0511  Sterimol/B3: 4.86477
  Sterimol/B4: 6.7715  Sterimol/L: 17.9803 
 
 Surface and Volume Properties
  Accessible surface: 616.427  Positive charged surface: 252.967  Negative charged surface: 363.46  Volume: 328.625
  Hydrophobic surface: 495.498  Hydrophilic surface: 120.929
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.