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ENAMINE-ZINC03336381

 MMsINC code: MMs01380078
Type: Neutral
Formula: C13H10FN3O4S
SMILES:   s1cccc1C(=O)NCC(=O)Nc1cc([N+](=O)[O-])c(F)cc1
InChI:   InChI=1/C13H10FN3O4S/c14-9-4-3-8(6-10(9)17(20)21)16-12(18)7-15-13(19)11-2-1-5-22-11/h1-6H,7H2,(H,15,19)(H,16,18)

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Potential Energy
Epot(MMFF94)=67.0743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.304 g/mol  logS: -4.41932  SlogP: 2.1639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175129  Sterimol/B1: 2.63623  Sterimol/B2: 3.23281  Sterimol/B3: 3.94987
  Sterimol/B4: 4.34529  Sterimol/L: 18.2888 
 
 Surface and Volume Properties
  Accessible surface: 530.032  Positive charged surface: 226.995  Negative charged surface: 303.036  Volume: 259.125
  Hydrophobic surface: 353.59  Hydrophilic surface: 176.442
 
 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.