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IBS-ZINC04956518

 MMsINC code: MMs01909425
Type: Neutral
Formula: C25H29NO3S
SMILES:   S(=O)(=O)(NCCC(c1ccc(OC(C)C)cc1)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C25H29NO3S/c1-19(2)29-23-13-11-22(12-14-23)25(21-7-5-4-6-8-21)17-18-26-30(27,28)24-15-9-20(3)10-16-24/h4-16,19,25-26H,17-18H2,1-3H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.577 g/mol  logS: -6.07518  SlogP: 5.28272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980623  Sterimol/B1: 2.55062  Sterimol/B2: 2.78866  Sterimol/B3: 7.15105
  Sterimol/B4: 9.70181  Sterimol/L: 19.903 
 
 Surface and Volume Properties
  Accessible surface: 739.218  Positive charged surface: 432.006  Negative charged surface: 307.212  Volume: 421.125
  Hydrophobic surface: 608.555  Hydrophilic surface: 130.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.