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MAYBRIDGE-ZINC01035368

 MMsINC code: MMs02151274
Type: Neutral
Formula: C18H13N5O2S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)C=1n2ncnc2N=C(C=1)c1ccccc1
InChI:   InChI=1/C18H13N5O2S/c24-23(25)15-8-6-13(7-9-15)11-26-17-10-16(14-4-2-1-3-5-14)21-18-19-12-20-22(17)18/h1-10,12H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.401 g/mol  logS: -7.02885  SlogP: 4.3189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426367  Sterimol/B1: 2.42201  Sterimol/B2: 3.6172  Sterimol/B3: 3.61802
  Sterimol/B4: 10.6567  Sterimol/L: 17.6763 
 
 Surface and Volume Properties
  Accessible surface: 601.401  Positive charged surface: 285.004  Negative charged surface: 316.396  Volume: 323.25
  Hydrophobic surface: 381.532  Hydrophilic surface: 219.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.