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ASINEX-ZINC01377542

 MMsINC code: MMs00251444
Type: Neutral
Formula: C24H21FN2O4S
SMILES:   s1cccc1CN(C(=O)c1cc(F)ccc1)CC1=Cc2cc(OC)c(OC)cc2NC1=O
InChI:   InChI=1/C24H21FN2O4S/c1-30-21-11-16-9-17(23(28)26-20(16)12-22(21)31-2)13-27(14-19-7-4-8-32-19)24(29)15-5-3-6-18(25)10-15/h3-12H,13-14H2,1-2H3,(H,26,28)

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Potential Energy
Epot(MMFF94)=141.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.506 g/mol  logS: -6.02957  SlogP: 4.8489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10483  Sterimol/B1: 2.39043  Sterimol/B2: 4.00564  Sterimol/B3: 6.25646
  Sterimol/B4: 9.12364  Sterimol/L: 16.8854 
 
 Surface and Volume Properties
  Accessible surface: 681.549  Positive charged surface: 421.31  Negative charged surface: 260.239  Volume: 403.5
  Hydrophobic surface: 583.421  Hydrophilic surface: 98.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.