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ASINEX-ZINC00676960

 MMsINC code: MMs00148225
Type: Neutral
Formula: C20H14N4O3S
SMILES:   s1c2c(nc1N(NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1)cccc2
InChI:   InChI=1/C20H14N4O3S/c25-19(14-10-12-16(13-11-14)24(26)27)22-23(15-6-2-1-3-7-15)20-21-17-8-4-5-9-18(17)28-20/h1-13H,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.423 g/mol  logS: -7.02868  SlogP: 4.6876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792049  Sterimol/B1: 2.55364  Sterimol/B2: 3.44647  Sterimol/B3: 3.93164
  Sterimol/B4: 11.4298  Sterimol/L: 17.2055 
 
 Surface and Volume Properties
  Accessible surface: 634.986  Positive charged surface: 290.95  Negative charged surface: 344.037  Volume: 346.375
  Hydrophobic surface: 498.01  Hydrophilic surface: 136.976
 
 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.