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ENAMINE-ZINC06087565

 MMsINC code: MMs01655808
Type: Neutral
Formula: C19H20FN3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NCCC(C)C)C2=O)-c1ccc(F)cc1
InChI:   InChI=1/C19H20FN3O2S/c1-12(2)7-8-21-16(24)9-23-11-22-18-17(19(23)25)15(10-26-18)13-3-5-14(20)6-4-13/h3-6,10-12H,7-9H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.452 g/mol  logS: -6.4001  SlogP: 3.8321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683464  Sterimol/B1: 3.57646  Sterimol/B2: 3.90972  Sterimol/B3: 4.47152
  Sterimol/B4: 7.1939  Sterimol/L: 16.7845 
 
 Surface and Volume Properties
  Accessible surface: 636.098  Positive charged surface: 375.901  Negative charged surface: 260.198  Volume: 344.125
  Hydrophobic surface: 493.105  Hydrophilic surface: 142.993
 
 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.