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CHEMBRIDGE-ZINC01144550

 MMsINC code: MMs00670990
Type: Neutral
Formula: C20H26F3N3OS
SMILES:   S(CC(=O)NCCC=1CCCCC=1)c1nc(c2CCCCCc2n1)C(F)(F)F
InChI:   InChI=1/C20H26F3N3OS/c21-20(22,23)18-15-9-5-2-6-10-16(15)25-19(26-18)28-13-17(27)24-12-11-14-7-3-1-4-8-14/h7H,1-6,8-13H2,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.508 g/mol  logS: -6.8643  SlogP: 5.17454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247738  Sterimol/B1: 3.35816  Sterimol/B2: 3.72827  Sterimol/B3: 3.90393
  Sterimol/B4: 5.11842  Sterimol/L: 21.8784 
 
 Surface and Volume Properties
  Accessible surface: 684.143  Positive charged surface: 434.087  Negative charged surface: 250.056  Volume: 370.5
  Hydrophobic surface: 470.193  Hydrophilic surface: 213.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.