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OTAVA-ZINC02887727

 MMsINC code: MMs02580695
Type: Neutral
Formula: C21H20F3N3OS
SMILES:   s1c(cnc1NC(=O)CNc1ccc(cc1C)C)Cc1cc(ccc1)C(F)(F)F
InChI:   InChI=1/C21H20F3N3OS/c1-13-6-7-18(14(2)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)=102.285 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: 0.0430936  Sterimol/B1: 3.1914  Sterimol/B2: 4.12827  Sterimol/B3: 4.99483
  Sterimol/B4: 5.04745  Sterimol/L: 20.5689 
 
 Surface and Volume Properties
  Accessible surface: 698.027  Positive charged surface: 370.58  Negative charged surface: 327.447  Volume: 371.625
  Hydrophobic surface: 515.236  Hydrophilic surface: 182.791
 
 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.