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CHEMDIV-ZINC03023214

 MMsINC code: MMs00903509
Type: Neutral
Formula: C25H25FN2O4S
SMILES:   S(=O)(=O)(NC1CCCCC1)c1cc(ccc1F)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C25H25FN2O4S/c26-23-16-11-18(17-24(23)33(30,31)28-20-7-3-1-4-8-20)25(29)27-19-12-14-22(15-13-19)32-21-9-5-2-6-10-21/h2,5-6,9-17,20,28H,1,3-4,7-8H2,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.549 g/mol  logS: -6.74168  SlogP: 5.4813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619886  Sterimol/B1: 2.99692  Sterimol/B2: 4.56619  Sterimol/B3: 5.78245
  Sterimol/B4: 6.26011  Sterimol/L: 20.9429 
 
 Surface and Volume Properties
  Accessible surface: 747.133  Positive charged surface: 424.459  Negative charged surface: 322.675  Volume: 422.25
  Hydrophobic surface: 635.64  Hydrophilic surface: 111.493
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.