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ENAMINE-ZINC03354379

 MMsINC code: MMs01391669
Type: Neutral
Formula: C19H17F2N3O2S
SMILES:   s1c2c(nc1CCCC(=O)NCC(=O)Nc1cc(F)c(F)cc1)cccc2
InChI:   InChI=1/C19H17F2N3O2S/c20-13-9-8-12(10-14(13)21)23-18(26)11-22-17(25)6-3-7-19-24-15-4-1-2-5-16(15)27-19/h1-2,4-5,8-10H,3,6-7,11H2,(H,22,25)(H,23,26)

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Potential Energy
Epot(MMFF94)=71.4316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.426 g/mol  logS: -4.77949  SlogP: 3.65207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226415  Sterimol/B1: 2.70883  Sterimol/B2: 3.49009  Sterimol/B3: 4.26915
  Sterimol/B4: 5.23694  Sterimol/L: 22.9911 
 
 Surface and Volume Properties
  Accessible surface: 664.029  Positive charged surface: 372.011  Negative charged surface: 292.018  Volume: 340.75
  Hydrophobic surface: 548.903  Hydrophilic surface: 115.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.