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ENAMINE-ZINC05019156

 MMsINC code: MMs01575778
Type: Neutral
Formula: C18H17FN2O4S
SMILES:   S(CCOc1ccc(F)cc1)c1oc(nn1)-c1cc(OC)c(OC)cc1
InChI:   InChI=1/C18H17FN2O4S/c1-22-15-8-3-12(11-16(15)23-2)17-20-21-18(25-17)26-10-9-24-14-6-4-13(19)5-7-14/h3-8,11H,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.408 g/mol  logS: -7.21551  SlogP: 4.064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00407415  Sterimol/B1: 2.16272  Sterimol/B2: 2.37571  Sterimol/B3: 2.3816
  Sterimol/B4: 7.36501  Sterimol/L: 22.6904 
 
 Surface and Volume Properties
  Accessible surface: 662.553  Positive charged surface: 410.976  Negative charged surface: 251.577  Volume: 333.375
  Hydrophobic surface: 530.354  Hydrophilic surface: 132.199
 
 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.