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CHEMDIV-ZINC04790966

 MMsINC code: MMs00956030
Type: Neutral
Formula: C29H29FN4O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1F)C=1c2c(cccc2)C(=O)N(C=1)CC(=O)
Nc1ccccc1OCC
InChI:   InChI=1/C29H29FN4O5S/c1-2-39-26-14-8-6-12-24(26)31-28(35)20-33-19-27(21-9-3-4-10-22(21)29(33)36)40(37,38)34-17-15-32(16-18-34)25-13-7-5-11-23(25)30/h3-14,19H,2,15-18,20H2,1H3,(H,31,35)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.638 g/mol  logS: -6.30917  SlogP: 3.7693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104552  Sterimol/B1: 2.49496  Sterimol/B2: 3.75212  Sterimol/B3: 7.85941
  Sterimol/B4: 10.345  Sterimol/L: 20.2183 
 
 Surface and Volume Properties
  Accessible surface: 853.996  Positive charged surface: 522.992  Negative charged surface: 331.004  Volume: 507.625
  Hydrophobic surface: 698.554  Hydrophilic surface: 155.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.