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IFLAB-ZINC04071584

 MMsINC code: MMs02012538
Type: Neutral
Formula: C14H13N3O4S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)COc1ccccc1CC=C
InChI:   InChI=1/C14H13N3O4S/c1-2-5-10-6-3-4-7-11(10)21-9-12(18)16-14-15-8-13(22-14)17(19)20/h2-4,6-8H,1,5,9H2,(H,15,16,18)

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Potential Energy
Epot(MMFF94)=71.5189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.341 g/mol  logS: -5.16271  SlogP: 2.79727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208591  Sterimol/B1: 2.097  Sterimol/B2: 2.39984  Sterimol/B3: 3.56241
  Sterimol/B4: 8.46498  Sterimol/L: 17.4827 
 
 Surface and Volume Properties
  Accessible surface: 558.697  Positive charged surface: 294.875  Negative charged surface: 263.821  Volume: 277.625
  Hydrophobic surface: 353.769  Hydrophilic surface: 204.928
 
 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.