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IFLAB-ZINC04270337

 MMsINC code: MMs02032466
Type: Neutral
Formula: C18H15F3N2O4S
SMILES:   S(=O)(=O)(Nc1ccc(OC(F)(F)F)cc1)c1cc2CC(=O)N3CCCc(c1)c23
InChI:   InChI=1/C18H15F3N2O4S/c19-18(20,21)27-14-5-3-13(4-6-14)22-28(25,26)15-8-11-2-1-7-23-16(24)10-12(9-15)17(11)23/h3-6,8-9,22H,1-2,7,10H2

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Potential Energy
Epot(MMFF94)=65.7886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.388 g/mol  logS: -4.90166  SlogP: 3.64114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155177  Sterimol/B1: 3.01424  Sterimol/B2: 4.21542  Sterimol/B3: 5.89422
  Sterimol/B4: 6.63155  Sterimol/L: 14.6596 
 
 Surface and Volume Properties
  Accessible surface: 582.594  Positive charged surface: 303.378  Negative charged surface: 279.216  Volume: 323.875
  Hydrophobic surface: 340.535  Hydrophilic surface: 242.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.