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IFLAB-ZINC05152609

 MMsINC code: MMs02073871
Type: Neutral
Formula: C21H22F3N3OS
SMILES:   s1c2cc(C)c(cc2nc1N(C(=O)c1cc(ccc1)C(F)(F)F)CCN(C)C)C
InChI:   InChI=1/C21H22F3N3OS/c1-13-10-17-18(11-14(13)2)29-20(25-17)27(9-8-26(3)4)19(28)15-6-5-7-16(12-15)21(22,23)24/h5-7,10-12H,8-9H2,1-4H3

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Potential Energy
Epot(MMFF94)=180.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.487 g/mol  logS: -6.43801  SlogP: 5.45184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243408  Sterimol/B1: 2.51656  Sterimol/B2: 3.76021  Sterimol/B3: 5.86893
  Sterimol/B4: 6.3853  Sterimol/L: 17.9891 
 
 Surface and Volume Properties
  Accessible surface: 653.801  Positive charged surface: 366.797  Negative charged surface: 287.003  Volume: 375.125
  Hydrophobic surface: 502.423  Hydrophilic surface: 151.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02073872
IFLAB-ZINC05152609