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CHEMDIV-ZINC03022583

 MMsINC code: MMs00903245
Type: Neutral
Formula: C22H27FN2O4S
SMILES:   S(=O)(=O)(NC1CCCCC1C)c1cc(ccc1F)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C22H27FN2O4S/c1-3-29-18-11-9-17(10-12-18)24-22(26)16-8-13-19(23)21(14-16)30(27,28)25-20-7-5-4-6-15(20)2/h8-15,20,25H,3-7H2,1-2H3,(H,24,26)/t15-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.532 g/mol  logS: -5.53833  SlogP: 4.3337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027114  Sterimol/B1: 2.9224  Sterimol/B2: 4.07227  Sterimol/B3: 4.43418
  Sterimol/B4: 5.27157  Sterimol/L: 21.8373 
 
 Surface and Volume Properties
  Accessible surface: 697.377  Positive charged surface: 431.689  Negative charged surface: 265.688  Volume: 397.5
  Hydrophobic surface: 534.567  Hydrophilic surface: 162.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.