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CHEMDIV-ZINC03878299

 MMsINC code: MMs00916998
Type: Neutral
Formula: C14H10N4O3S
SMILES:   s1c2ncc([N+](=O)[O-])cc2c(N)c1C(=O)Nc1ccccc1
InChI:   InChI=1/C14H10N4O3S/c15-11-10-6-9(18(20)21)7-16-14(10)22-12(11)13(19)17-8-4-2-1-3-5-8/h1-7H,15H2,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.325 g/mol  logS: -5.02569  SlogP: 3.039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108709  Sterimol/B1: 2.59902  Sterimol/B2: 2.62922  Sterimol/B3: 3.63433
  Sterimol/B4: 4.32818  Sterimol/L: 17.7468 
 
 Surface and Volume Properties
  Accessible surface: 502.976  Positive charged surface: 237.608  Negative charged surface: 260.519  Volume: 262
  Hydrophobic surface: 320.391  Hydrophilic surface: 182.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.