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CHEMDIV-ZINC05022669

 MMsINC code: MMs00979559
Type: Neutral
Formula: C22H20FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCc1ccc(cc1)CC)-c1ccccc1F)C
InChI:   InChI=1/C22H20FN3OS/c1-3-14-8-10-15(11-9-14)13-24-21(27)19-12-17-20(25-26(2)22(17)28-19)16-6-4-5-7-18(16)23/h4-12H,3,13H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=88.3495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.486 g/mol  logS: -7.72611  SlogP: 5.55887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210363  Sterimol/B1: 3.62295  Sterimol/B2: 3.62522  Sterimol/B3: 4.92963
  Sterimol/B4: 6.19547  Sterimol/L: 21.711 
 
 Surface and Volume Properties
  Accessible surface: 685.378  Positive charged surface: 390.096  Negative charged surface: 290.566  Volume: 369.75
  Hydrophobic surface: 593.09  Hydrophilic surface: 92.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.