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ASINEX-ZINC04170119

 MMsINC code: MMs00314554
Type: Neutral
Formula: C12H9N3O4S
SMILES:   s1cccc1C(O\N=C(\N)/c1cc([N+](=O)[O-])ccc1)=O
InChI:   InChI=1/C12H9N3O4S/c13-11(8-3-1-4-9(7-8)15(17)18)14-19-12(16)10-5-2-6-20-10/h1-7H,(H2,13,14)

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Potential Energy
Epot(MMFF94)=98.0373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.287 g/mol  logS: -4.52513  SlogP: 2.1336  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.64025e-07  Sterimol/B1: 2.17711  Sterimol/B2: 2.19289  Sterimol/B3: 2.55587
  Sterimol/B4: 6.12149  Sterimol/L: 17.1762 
 
 Surface and Volume Properties
  Accessible surface: 491.84  Positive charged surface: 198.203  Negative charged surface: 293.637  Volume: 240.125
  Hydrophobic surface: 307.631  Hydrophilic surface: 184.209
 
 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.