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ENAMINE-ZINC03531827

 MMsINC code: MMs01494133
Type: Neutral
Formula: C17H11FN2O4S
SMILES:   S(CC(=O)c1ccc(F)cc1)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C17H11FN2O4S/c18-12-4-1-10(2-5-12)13(21)8-25-17-20-19-16(24-17)11-3-6-14-15(7-11)23-9-22-14/h1-7H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.349 g/mol  logS: -7.32438  SlogP: 3.5794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00334605  Sterimol/B1: 2.46084  Sterimol/B2: 2.7016  Sterimol/B3: 3.241
  Sterimol/B4: 5.32067  Sterimol/L: 20.2449 
 
 Surface and Volume Properties
  Accessible surface: 584.515  Positive charged surface: 297.587  Negative charged surface: 286.929  Volume: 296.75
  Hydrophobic surface: 391.735  Hydrophilic surface: 192.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.