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MAYBRIDGE-ZINC04347577

 MMsINC code: MMs02170105
Type: Neutral
Formula: C12H8N4O2S
SMILES:   s1nc2c(n1)ccc(Nc1ccccc1)c2[N+](=O)[O-]
InChI:   InChI=1/C12H8N4O2S/c17-16(18)12-10(13-8-4-2-1-3-5-8)7-6-9-11(12)15-19-14-9/h1-7,13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.288 g/mol  logS: -4.30518  SlogP: 3.3431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562081  Sterimol/B1: 2.79383  Sterimol/B2: 3.35667  Sterimol/B3: 3.80701
  Sterimol/B4: 5.51381  Sterimol/L: 14.1063 
 
 Surface and Volume Properties
  Accessible surface: 444.093  Positive charged surface: 218.297  Negative charged surface: 225.796  Volume: 224.125
  Hydrophobic surface: 241.031  Hydrophilic surface: 203.062
 
 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.