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CHEMBLOCK-ZINC04578135

 MMsINC code: MMs00558858
Type: Neutral
Formula: C24H31NO3S
SMILES:   S(=O)(=O)(NCCC12CC3CC(C1)CC(C2)C3)c1c2c(cccc2)c(OCC)cc1
InChI:   InChI=1/C24H31NO3S/c1-2-28-22-7-8-23(21-6-4-3-5-20(21)22)29(26,27)25-10-9-24-14-17-11-18(15-24)13-19(12-17)16-24/h3-8,17-19,25H,2,9-16H2,1H3/t17-,18+,19-,24+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.582 g/mol  logS: -8.33817  SlogP: 5.1233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136144  Sterimol/B1: 2.4016  Sterimol/B2: 4.32087  Sterimol/B3: 5.51097
  Sterimol/B4: 8.92897  Sterimol/L: 16.5139 
 
 Surface and Volume Properties
  Accessible surface: 679.413  Positive charged surface: 455.239  Negative charged surface: 215.277  Volume: 395.375
  Hydrophobic surface: 579.997  Hydrophilic surface: 99.416
 
 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.