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MAYBRIDGE-ZINC01032154

 MMsINC code: MMs02149748
Type: Neutral
Formula: C19H18F6N4O4S
SMILES:   S(=O)(=O)(N1CCCN(CC1)c1nc(C(F)(F)F)c(cn1)C(OC)=O)c1ccc(cc1)C
(F)(F)F
InChI:   InChI=1/C19H18F6N4O4S/c1-33-16(30)14-11-26-17(27-15(14)19(23,24)25)28-7-2-8-29(10-9-28)34(31,32)13-5-3-12(4-6-13)18(20,21)22/h3-6,11H,2,7-10H2,1H3

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Potential Energy
Epot(MMFF94)=134.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.431 g/mol  logS: -5.52315  SlogP: 3.8248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153874  Sterimol/B1: 3.48773  Sterimol/B2: 4.79911  Sterimol/B3: 5.1248
  Sterimol/B4: 7.29054  Sterimol/L: 16.3182 
 
 Surface and Volume Properties
  Accessible surface: 637.778  Positive charged surface: 362.69  Negative charged surface: 275.088  Volume: 386.25
  Hydrophobic surface: 373.044  Hydrophilic surface: 264.734
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.