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ENAMINE-ZINC06589655

 MMsINC code: MMs01680746
Type: Neutral
Formula: C18H15FN2O4S
SMILES:   S(CCCOc1ccc(F)cc1)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C18H15FN2O4S/c19-13-3-5-14(6-4-13)22-8-1-9-26-18-21-20-17(25-18)12-2-7-15-16(10-12)24-11-23-15/h2-7,10H,1,8-9,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.392 g/mol  logS: -7.27162  SlogP: 4.1656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00446084  Sterimol/B1: 2.46542  Sterimol/B2: 2.70491  Sterimol/B3: 3.44768
  Sterimol/B4: 5.30625  Sterimol/L: 22.4106 
 
 Surface and Volume Properties
  Accessible surface: 637.93  Positive charged surface: 360.872  Negative charged surface: 277.058  Volume: 324.375
  Hydrophobic surface: 466.925  Hydrophilic surface: 171.005
 
 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.