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OTAVA-ZINC02887723

 MMsINC code: MMs02580693
Type: Neutral
Formula: C20H18F3N3OS
SMILES:   s1c(cnc1NC(=O)CNc1ccc(cc1)C)Cc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C20H18F3N3OS/c1-13-5-7-16(8-6-13)24-12-18(27)26-19-25-11-17(28-19)10-14-3-2-4-15(9-14)20(21,22)23/h2-9,11,24H,10,12H2,1H3,(H,25,26,27)

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Potential Energy
Epot(MMFF94)=95.6491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.444 g/mol  logS: -6.13546  SlogP: 5.42319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417807  Sterimol/B1: 3.372  Sterimol/B2: 4.51022  Sterimol/B3: 4.6929
  Sterimol/B4: 4.78539  Sterimol/L: 20.6469 
 
 Surface and Volume Properties
  Accessible surface: 678.696  Positive charged surface: 352.716  Negative charged surface: 325.98  Volume: 353.375
  Hydrophobic surface: 485.005  Hydrophilic surface: 193.691
 
 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.