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CHEMDIV-ZINC03023198

 MMsINC code: MMs00903503
Type: Neutral
Formula: C25H27FN2O4S
SMILES:   S(=O)(=O)(N(CCCC)CC)c1cc(ccc1F)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C25H27FN2O4S/c1-3-5-17-28(4-2)33(30,31)24-18-19(11-16-23(24)26)25(29)27-20-12-14-22(15-13-20)32-21-9-7-6-8-10-21/h6-16,18H,3-5,17H2,1-2H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.565 g/mol  logS: -6.71753  SlogP: 5.681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370892  Sterimol/B1: 2.36831  Sterimol/B2: 4.28029  Sterimol/B3: 4.31899
  Sterimol/B4: 10.2945  Sterimol/L: 21.1265 
 
 Surface and Volume Properties
  Accessible surface: 768.578  Positive charged surface: 445.172  Negative charged surface: 323.406  Volume: 436.625
  Hydrophobic surface: 637.717  Hydrophilic surface: 130.861
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.