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CHEMDIV-ZINC03020803

 MMsINC code: MMs00902810
Type: Neutral
Formula: C20H29FN2O3S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(C(=O)NC2CCCCC2)c(F)cc1
InChI:   InChI=1/C20H29FN2O3S/c1-14-10-15(2)13-23(12-14)27(25,26)17-8-9-19(21)18(11-17)20(24)22-16-6-4-3-5-7-16/h8-9,11,14-16H,3-7,10,12-13H2,1-2H3,(H,22,24)/t14-,15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.9353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.527 g/mol  logS: -4.36838  SlogP: 3.5548  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456529  Sterimol/B1: 2.60385  Sterimol/B2: 4.76106  Sterimol/B3: 5.89363
  Sterimol/B4: 6.33961  Sterimol/L: 17.9299 
 
 Surface and Volume Properties
  Accessible surface: 658.747  Positive charged surface: 441.494  Negative charged surface: 217.254  Volume: 372
  Hydrophobic surface: 530.934  Hydrophilic surface: 127.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.