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IFLAB-ZINC05145063

 MMsINC code: MMs02071308
Type: Neutral
Formula: C16H15N3O6S
SMILES:   s1c(C)c(C)c(C(=O)NC(OC)=O)c1NC(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H15N3O6S/c1-8-9(2)26-15(12(8)14(21)18-16(22)25-3)17-13(20)10-6-4-5-7-11(10)19(23)24/h4-7H,1-3H3,(H,17,20)(H,18,21,22)

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Potential Energy
Epot(MMFF94)=87.5606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.377 g/mol  logS: -5.19423  SlogP: 3.02164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593469  Sterimol/B1: 3.27188  Sterimol/B2: 3.54892  Sterimol/B3: 5.02133
  Sterimol/B4: 8.81752  Sterimol/L: 14.1733 
 
 Surface and Volume Properties
  Accessible surface: 603.928  Positive charged surface: 323.634  Negative charged surface: 280.295  Volume: 317
  Hydrophobic surface: 424.884  Hydrophilic surface: 179.044
 
 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.