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NANOSIN-ZINC01500622

 MMsINC code: MMs02194260
Type: Neutral
Formula: C13H9N3O6S
SMILES:   S(=O)(=O)(N=Nc1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H9N3O6S/c17-13(18)9-4-6-12(7-5-9)23(21,22)15-14-10-2-1-3-11(8-10)16(19)20/h1-8H,(H,17,18)/b15-14+

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Potential Energy
Epot(MMFF94)=80.2566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.296 g/mol  logS: -4.2604  SlogP: 2.7656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515741  Sterimol/B1: 2.536  Sterimol/B2: 3.62838  Sterimol/B3: 3.72614
  Sterimol/B4: 6.54324  Sterimol/L: 17.8102 
 
 Surface and Volume Properties
  Accessible surface: 541.928  Positive charged surface: 210.72  Negative charged surface: 331.208  Volume: 263.625
  Hydrophobic surface: 296.826  Hydrophilic surface: 245.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs02194261
NANOSIN-ZINC01500622