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CHEMDIV-ZINC03020926

MMsINC code: MMs00902836

Type: Neutral
Formula: C21H25FN2O3S
SMILES:   S(=O)(=O)(N1CCc2c1cccc2)c1cc(C(=O)NCCCCCC)c(F)cc1
InChI:   InChI=1/C21H25FN2O3S/c1-2-3-4-7-13-23-21(25)18-15-17(10-11-19(18)22)28(26,27)24-14-12-16-8-5-6-9-20(16)24/h5-6,8-11,15H,2-4,7,12-14H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.5687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.506 g/mol  logS: -5.82192  SlogP: 3.88717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502082  Sterimol/B1: 3.75184  Sterimol/B2: 3.8648  Sterimol/B3: 4.56188
  Sterimol/B4: 8.14533  Sterimol/L: 17.8255 
 
 Surface and Volume Properties
  Accessible surface: 679.17  Positive charged surface: 425.434  Negative charged surface: 253.737  Volume: 375.25
  Hydrophobic surface: 563.247  Hydrophilic surface: 115.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.