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ASINEX-ZINC00337799

 MMsINC code: MMs00120576
Type: Neutral
Formula: C14H13N3O5S
SMILES:   S(=O)(=O)(NC(=O)Nc1cc([N+](=O)[O-])ccc1)c1ccc(cc1)C
InChI:   InChI=1/C14H13N3O5S/c1-10-5-7-13(8-6-10)23(21,22)16-14(18)15-11-3-2-4-12(9-11)17(19)20/h2-9H,1H3,(H2,15,16,18)

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Potential Energy
Epot(MMFF94)=23.8578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.34 g/mol  logS: -4.73929  SlogP: 2.41362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134797  Sterimol/B1: 2.26291  Sterimol/B2: 4.24213  Sterimol/B3: 4.52024
  Sterimol/B4: 8.08538  Sterimol/L: 15.0209 
 
 Surface and Volume Properties
  Accessible surface: 541.04  Positive charged surface: 249.411  Negative charged surface: 291.628  Volume: 278.125
  Hydrophobic surface: 342.493  Hydrophilic surface: 198.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.