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ASINEX-ZINC01346154

 MMsINC code: MMs00241775
Type: Neutral
Formula: C22H24FN3O4S
SMILES:   S(=O)(=O)(N1CCC(NC(=O)c2ccc(F)cc2)CC1)c1ccc(cc1)C(=O)NC1CC1
InChI:   InChI=1/C22H24FN3O4S/c23-17-5-1-15(2-6-17)21(27)25-19-11-13-26(14-12-19)31(29,30)20-9-3-16(4-10-20)22(28)24-18-7-8-18/h1-6,9-10,18-19H,7-8,11-14H2,(H,24,28)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.515 g/mol  logS: -4.78478  SlogP: 2.301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472141  Sterimol/B1: 2.88717  Sterimol/B2: 3.19526  Sterimol/B3: 4.77704
  Sterimol/B4: 6.7474  Sterimol/L: 24.0084 
 
 Surface and Volume Properties
  Accessible surface: 720.95  Positive charged surface: 409.059  Negative charged surface: 311.89  Volume: 402
  Hydrophobic surface: 547.017  Hydrophilic surface: 173.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.