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NIH-ZINC06530298

 MMsINC code: MMs02538846
Type: Neutral
Formula: C20H20F3N5O3S
SMILES:   S(CC(=O)Nc1cc(ccc1)C(F)(F)F)c1nc(nc2N(C)C(=O)N(C)C(=O)c12)C(
C)C
InChI:   InChI=1/C20H20F3N5O3S/c1-10(2)15-25-16-14(18(30)28(4)19(31)27(16)3)17(26-15)32-9-13(29)24-12-7-5-6-11(8-12)20(21,22)23/h5-8,10H,9H2,1-4H3,(H,24,29)

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Potential Energy
Epot(MMFF94)=55.5887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.472 g/mol  logS: -5.72151  SlogP: 4.3029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315985  Sterimol/B1: 2.56956  Sterimol/B2: 2.78886  Sterimol/B3: 4.82099
  Sterimol/B4: 10.0267  Sterimol/L: 19.6606 
 
 Surface and Volume Properties
  Accessible surface: 707.91  Positive charged surface: 424.97  Negative charged surface: 282.94  Volume: 392.125
  Hydrophobic surface: 413.773  Hydrophilic surface: 294.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.