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PUBCHEM-ZINC00588302

 MMsINC code: MMs02711105
Type: Neutral
Formula: C15H15N3O5S
SMILES:   S(=O)(=O)(Nc1ccc(N(C(=O)C)C)cc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H15N3O5S/c1-11(19)17(2)13-9-7-12(8-10-13)16-24(22,23)15-6-4-3-5-14(15)18(20)21/h3-10,16H,1-2H3

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Potential Energy
Epot(MMFF94)=96.5222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.367 g/mol  logS: -3.94041  SlogP: 2.3783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116609  Sterimol/B1: 3.22935  Sterimol/B2: 4.27462  Sterimol/B3: 5.43013
  Sterimol/B4: 5.58584  Sterimol/L: 14.0816 
 
 Surface and Volume Properties
  Accessible surface: 538.929  Positive charged surface: 275.889  Negative charged surface: 263.041  Volume: 293.5
  Hydrophobic surface: 374.533  Hydrophilic surface: 164.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.