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OTAVA-ZINC02887725

 MMsINC code: MMs02580694
Type: Neutral
Formula: C21H20F3N3OS
SMILES:   s1c(cnc1NC(=O)CNc1cc(ccc1C)C)Cc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C21H20F3N3OS/c1-13-6-7-14(2)18(8-13)25-12-19(28)27-20-26-11-17(29-20)10-15-4-3-5-16(9-15)21(22,23)24/h3-9,11,25H,10,12H2,1-2H3,(H,26,27,28)

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Potential Energy
Epot(MMFF94)=102.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.471 g/mol  logS: -6.29593  SlogP: 5.73161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466006  Sterimol/B1: 2.12527  Sterimol/B2: 3.19393  Sterimol/B3: 5.01513
  Sterimol/B4: 7.27293  Sterimol/L: 19.695 
 
 Surface and Volume Properties
  Accessible surface: 694.152  Positive charged surface: 370.548  Negative charged surface: 323.604  Volume: 372.25
  Hydrophobic surface: 513.459  Hydrophilic surface: 180.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.