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ENAMINE-ZINC03465814

 MMsINC code: MMs01459511
Type: Neutral
Formula: C20H19F2N3O2S
SMILES:   S(CC(=O)NC(C)(C)C)C1=Nc2c(cccc2)C(=O)N1c1ccc(F)cc1F
InChI:   InChI=1/C20H19F2N3O2S/c1-20(2,3)24-17(26)11-28-19-23-15-7-5-4-6-13(15)18(27)25(19)16-9-8-12(21)10-14(16)22/h4-10H,11H2,1-3H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.453 g/mol  logS: -6.70132  SlogP: 4.2606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624341  Sterimol/B1: 2.6141  Sterimol/B2: 4.87851  Sterimol/B3: 7.01393
  Sterimol/B4: 7.45731  Sterimol/L: 15.9548 
 
 Surface and Volume Properties
  Accessible surface: 647.779  Positive charged surface: 361.169  Negative charged surface: 286.61  Volume: 355.75
  Hydrophobic surface: 510.13  Hydrophilic surface: 137.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.