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IFLAB-ZINC05251526

 MMsINC code: MMs02083244
Type: Neutral
Formula: C13H11N3O4S
SMILES:   s1cccc1CNC(=O)C(=O)Nc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C13H11N3O4S/c17-12(14-8-11-5-2-6-21-11)13(18)15-9-3-1-4-10(7-9)16(19)20/h1-7H,8H2,(H,14,17)(H,15,18)

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Potential Energy
Epot(MMFF94)=72.5145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.314 g/mol  logS: -4.12434  SlogP: 2.1776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330997  Sterimol/B1: 2.55112  Sterimol/B2: 3.17191  Sterimol/B3: 3.77353
  Sterimol/B4: 5.80401  Sterimol/L: 17.8454 
 
 Surface and Volume Properties
  Accessible surface: 531.109  Positive charged surface: 235.163  Negative charged surface: 295.945  Volume: 259.125
  Hydrophobic surface: 346.012  Hydrophilic surface: 185.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.