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ENAMINE-ZINC05018334

 MMsINC code: MMs01575475
Type: Neutral
Formula: C17H13FN2O4S
SMILES:   S(CCOc1ccc(F)cc1)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C17H13FN2O4S/c18-12-2-4-13(5-3-12)21-7-8-25-17-20-19-16(24-17)11-1-6-14-15(9-11)23-10-22-14/h1-6,9H,7-8,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.365 g/mol  logS: -7.06985  SlogP: 3.7755  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00393366  Sterimol/B1: 2.40388  Sterimol/B2: 2.50603  Sterimol/B3: 2.81225
  Sterimol/B4: 5.61734  Sterimol/L: 22.1996 
 
 Surface and Volume Properties
  Accessible surface: 605.266  Positive charged surface: 332.201  Negative charged surface: 273.065  Volume: 305.25
  Hydrophobic surface: 436.257  Hydrophilic surface: 169.009
 
 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.