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ENAMINE-ZINC03445685

 MMsINC code: MMs01447224
Type: Neutral
Formula: C13H13FN3O3S+
SMILES:   s1cccc1C[NH2+]CC(=O)Nc1cc([N+](=O)[O-])c(F)cc1
InChI:   InChI=1/C13H12FN3O3S/c14-11-4-3-9(6-12(11)17(19)20)16-13(18)8-15-7-10-2-1-5-21-10/h1-6,15H,7-8H2,(H,16,18)/p+1

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Potential Energy
Epot(MMFF94)=43.9167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.329 g/mol  logS: -3.9893  SlogP: 1.7639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028319  Sterimol/B1: 3.0495  Sterimol/B2: 4.02313  Sterimol/B3: 4.21504
  Sterimol/B4: 5.23309  Sterimol/L: 16.9094 
 
 Surface and Volume Properties
  Accessible surface: 541.746  Positive charged surface: 257.983  Negative charged surface: 283.762  Volume: 264.875
  Hydrophobic surface: 382.716  Hydrophilic surface: 159.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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


MMs01447225
ENAMINE-ZINC03445685