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IFLAB-ZINC02456743

 MMsINC code: MMs01989894
Type: Neutral
Formula: C19H22FN3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)CC2CCCCC2)C1
InChI:   InChI=1/C19H22FN3O2S/c20-14-6-8-15(9-7-14)23-19(16-11-26(25)12-17(16)22-23)21-18(24)10-13-4-2-1-3-5-13/h6-9,13H,1-5,10-12H2,(H,21,24)/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=113.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.468 g/mol  logS: -5.53984  SlogP: 4.2154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087846  Sterimol/B1: 2.91591  Sterimol/B2: 4.85325  Sterimol/B3: 4.91913
  Sterimol/B4: 7.88225  Sterimol/L: 15.4517 
 
 Surface and Volume Properties
  Accessible surface: 617.652  Positive charged surface: 408.768  Negative charged surface: 208.884  Volume: 338.5
  Hydrophobic surface: 540.089  Hydrophilic surface: 77.563
 
 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.