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ENAMINE-ZINC06551899

 MMsINC code: MMs01671871
Type: Neutral
Formula: C20H19F2N3O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)NC(C)c1ccc(F)cc1F)C2=O
InChI:   InChI=1/C20H19F2N3O2S/c1-11(13-7-6-12(21)8-15(13)22)24-17(26)9-25-10-23-19-18(20(25)27)14-4-2-3-5-16(14)28-19/h6-8,10-11H,2-5,9H2,1H3,(H,24,26)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=47.6482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.453 g/mol  logS: -5.8932  SlogP: 3.99354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495507  Sterimol/B1: 2.06451  Sterimol/B2: 3.66676  Sterimol/B3: 4.08594
  Sterimol/B4: 6.99234  Sterimol/L: 19.6496 
 
 Surface and Volume Properties
  Accessible surface: 636.601  Positive charged surface: 375.618  Negative charged surface: 260.983  Volume: 351.5
  Hydrophobic surface: 522.755  Hydrophilic surface: 113.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.