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MAYBRIDGE-ZINC01038881

 MMsINC code: MMs02152960
Type: Neutral
Formula: C6H4N4O3S
SMILES:   s1c(nnc1N)-c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C6H4N4O3S/c7-6-9-8-5(14-6)3-1-2-4(13-3)10(11)12/h1-2H,(H2,7,9)

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Potential Energy
Epot(MMFF94)=48.4985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.189 g/mol  logS: -4.39857  SlogP: 1.2885  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.54107e-07  Sterimol/B1: 2.17983  Sterimol/B2: 2.19017  Sterimol/B3: 2.51902
  Sterimol/B4: 5.8752  Sterimol/L: 13.4081 
 
 Surface and Volume Properties
  Accessible surface: 377.346  Positive charged surface: 144.878  Negative charged surface: 232.469  Volume: 159.625
  Hydrophobic surface: 131.213  Hydrophilic surface: 246.133
 
 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.