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CHEMDIV-ZINC04730474

 MMsINC code: MMs00945157
Type: Neutral
Formula: C22H27FN2O3S
SMILES:   S(=O)(=O)(NCC1CCC(CC1)C(=O)NCCc1ccccc1)c1ccc(F)cc1
InChI:   InChI=1/C22H27FN2O3S/c23-20-10-12-21(13-11-20)29(27,28)25-16-18-6-8-19(9-7-18)22(26)24-15-14-17-4-2-1-3-5-17/h1-5,10-13,18-19,25H,6-9,14-16H2,(H,24,26)/t18-,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.533 g/mol  logS: -4.30851  SlogP: 3.26927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307169  Sterimol/B1: 2.95603  Sterimol/B2: 4.50316  Sterimol/B3: 4.50467
  Sterimol/B4: 4.83378  Sterimol/L: 23.2902 
 
 Surface and Volume Properties
  Accessible surface: 710.115  Positive charged surface: 419.073  Negative charged surface: 291.042  Volume: 392.25
  Hydrophobic surface: 596.195  Hydrophilic surface: 113.92
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.