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ENAMINE-ZINC05018589

 MMsINC code: MMs01575571
Type: Neutral
Formula: C18H12F2N2O4S
SMILES:   S(C(C(=O)c1cc(F)c(F)cc1)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C18H12F2N2O4S/c1-9(16(23)10-2-4-12(19)13(20)6-10)27-18-22-21-17(26-18)11-3-5-14-15(7-11)25-8-24-14/h2-7,9H,8H2,1H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.366 g/mol  logS: -7.94657  SlogP: 4.107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219351  Sterimol/B1: 2.09546  Sterimol/B2: 3.87293  Sterimol/B3: 4.46145
  Sterimol/B4: 5.03857  Sterimol/L: 20.155 
 
 Surface and Volume Properties
  Accessible surface: 608.182  Positive charged surface: 296.598  Negative charged surface: 311.584  Volume: 319.125
  Hydrophobic surface: 410.4  Hydrophilic surface: 197.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.