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ENAMINE-ZINC04939032

 MMsINC code: MMs01567861
Type: Neutral
Formula: C19H20FN3O2S2
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CSC(C(=O)NCc1ccccc1F)C
InChI:   InChI=1/C19H20FN3O2S2/c1-10-11(2)27-19-16(10)18(25)22-15(23-19)9-26-12(3)17(24)21-8-13-6-4-5-7-14(13)20/h4-7,12H,8-9H2,1-3H3,(H,21,24)(H,22,23,25)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=66.7379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.518 g/mol  logS: -6.18486  SlogP: 3.98194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305973  Sterimol/B1: 3.19133  Sterimol/B2: 3.93501  Sterimol/B3: 4.39929
  Sterimol/B4: 5.28655  Sterimol/L: 21.1304 
 
 Surface and Volume Properties
  Accessible surface: 672.039  Positive charged surface: 373.843  Negative charged surface: 298.197  Volume: 364.375
  Hydrophobic surface: 505.139  Hydrophilic surface: 166.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.