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ENAMINE-ZINC06549461

 MMsINC code: MMs01670624
Type: Neutral
Formula: C18H16FN3O5S
SMILES:   S(CC(=O)N(CC(OCC)=O)c1ccc(F)cc1)c1oc(nn1)-c1occc1
InChI:   InChI=1/C18H16FN3O5S/c1-2-25-16(24)10-22(13-7-5-12(19)6-8-13)15(23)11-28-18-21-20-17(27-18)14-4-3-9-26-14/h3-9H,2,10-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.406 g/mol  logS: -7.4633  SlogP: 3.1571  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0440388  Sterimol/B1: 2.25401  Sterimol/B2: 3.37751  Sterimol/B3: 4.30758
  Sterimol/B4: 8.8393  Sterimol/L: 20.7029 
 
 Surface and Volume Properties
  Accessible surface: 674.482  Positive charged surface: 354.63  Negative charged surface: 319.852  Volume: 348.375
  Hydrophobic surface: 465.375  Hydrophilic surface: 209.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.