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CHEMBLOCK-ZINC04577940

 MMsINC code: MMs00558795
Type: Neutral
Formula: C23H29NO4S
SMILES:   S(=O)(=O)(NCCOC12CC3CC(C1)CC(C2)C3)c1c2c(cccc2)c(OC)cc1
InChI:   InChI=1/C23H29NO4S/c1-27-21-6-7-22(20-5-3-2-4-19(20)21)29(25,26)24-8-9-28-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-7,16-18,24H,8-15H2,1H3/t16-,17+,18-,23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.554 g/mol  logS: -6.12024  SlogP: 4.1121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107537  Sterimol/B1: 2.12154  Sterimol/B2: 4.54493  Sterimol/B3: 6.06526
  Sterimol/B4: 7.30494  Sterimol/L: 17.5706 
 
 Surface and Volume Properties
  Accessible surface: 665.662  Positive charged surface: 468.505  Negative charged surface: 188.434  Volume: 387.125
  Hydrophobic surface: 590.35  Hydrophilic surface: 75.312
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.