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NANOSIN-ZINC04737831

 MMsINC code: MMs02210225
Type: Neutral
Formula: C12H9N3O4S
SMILES:   s1cccc1C(=O)N\N=C/C=C/c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H9N3O4S/c16-12(10-4-2-8-20-10)14-13-7-1-3-9-5-6-11(19-9)15(17)18/h1-8H,(H,14,16)/b3-1+,13-7-

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Potential Energy
Epot(MMFF94)=94.9829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.287 g/mol  logS: -4.7037  SlogP: 2.6783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00164524  Sterimol/B1: 2.18202  Sterimol/B2: 2.33268  Sterimol/B3: 3.96461
  Sterimol/B4: 6.75293  Sterimol/L: 15.2432 
 
 Surface and Volume Properties
  Accessible surface: 515.065  Positive charged surface: 207.701  Negative charged surface: 307.364  Volume: 245.25
  Hydrophobic surface: 319.154  Hydrophilic surface: 195.911
 
 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.