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ASINEX-ZINC00313615

 MMsINC code: MMs00116615
Type: Neutral
Formula: C11H11N3O4S
SMILES:   S(=O)(=O)(n1cc(nc1)C)c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C11H11N3O4S/c1-8-3-4-10(14(15)16)5-11(8)19(17,18)13-6-9(2)12-7-13/h3-7H,1-2H3

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Potential Energy
Epot(MMFF94)=81.8684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.292 g/mol  logS: -3.19415  SlogP: 1.64514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160248  Sterimol/B1: 2.3683  Sterimol/B2: 3.2366  Sterimol/B3: 4.50006
  Sterimol/B4: 7.17996  Sterimol/L: 13.3525 
 
 Surface and Volume Properties
  Accessible surface: 451.766  Positive charged surface: 201.848  Negative charged surface: 249.918  Volume: 230.375
  Hydrophobic surface: 285.27  Hydrophilic surface: 166.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.