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ASINEX-ZINC04966904

 MMsINC code: MMs00415718
Type: Neutral
Formula: C21H21FN2O3S
SMILES:   s1c2cc(n(c2cc1)C)C(OC(C(=O)NC1CCCC1)c1ccc(F)cc1)=O
InChI:   InChI=1/C21H21FN2O3S/c1-24-16-10-11-28-18(16)12-17(24)21(26)27-19(13-6-8-14(22)9-7-13)20(25)23-15-4-2-3-5-15/h6-12,15,19H,2-5H2,1H3,(H,23,25)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=68.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.474 g/mol  logS: -4.91736  SlogP: 4.7905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959297  Sterimol/B1: 2.47239  Sterimol/B2: 3.7453  Sterimol/B3: 5.68263
  Sterimol/B4: 8.28053  Sterimol/L: 18.0552 
 
 Surface and Volume Properties
  Accessible surface: 656.056  Positive charged surface: 370.797  Negative charged surface: 285.259  Volume: 366.875
  Hydrophobic surface: 596.594  Hydrophilic surface: 59.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.