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ENAMINE-ZINC02639984

 MMsINC code: MMs01268459
Type: Neutral
Formula: C15H15N3O4S
SMILES:   s1c(ccc1[N+](=O)[O-])C(=O)Nc1ccccc1N1CCOCC1
InChI:   InChI=1/C15H15N3O4S/c19-15(13-5-6-14(23-13)18(20)21)16-11-3-1-2-4-12(11)17-7-9-22-10-8-17/h1-6H,7-10H2,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.368 g/mol  logS: -4.48192  SlogP: 2.7452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839536  Sterimol/B1: 2.55973  Sterimol/B2: 3.25955  Sterimol/B3: 4.10203
  Sterimol/B4: 8.54389  Sterimol/L: 14.5063 
 
 Surface and Volume Properties
  Accessible surface: 542.427  Positive charged surface: 296.913  Negative charged surface: 245.514  Volume: 288.875
  Hydrophobic surface: 400.583  Hydrophilic surface: 141.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.