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ENAMINE-ZINC05459881

 MMsINC code: MMs01616078
Type: Neutral
Formula: C22H18FN3O2S
SMILES:   s1cc(c2c1N=CN(CC(=O)NCCc1ccccc1)C2=O)-c1ccc(F)cc1
InChI:   InChI=1/C22H18FN3O2S/c23-17-8-6-16(7-9-17)18-13-29-21-20(18)22(28)26(14-25-21)12-19(27)24-11-10-15-4-2-1-3-5-15/h1-9,13-14H,10-12H2,(H,24,27)

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Potential Energy
Epot(MMFF94)=68.9166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.469 g/mol  logS: -6.67005  SlogP: 4.02867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704129  Sterimol/B1: 2.97941  Sterimol/B2: 4.60477  Sterimol/B3: 5.3218
  Sterimol/B4: 7.08779  Sterimol/L: 17.6468 
 
 Surface and Volume Properties
  Accessible surface: 674.358  Positive charged surface: 365.527  Negative charged surface: 308.831  Volume: 370.25
  Hydrophobic surface: 576.032  Hydrophilic surface: 98.326
 
 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.