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CHEMBLOCK-ZINC04580388

 MMsINC code: MMs00558986
Type: Neutral
Formula: C23H29NO3S
SMILES:   S(=O)(=O)(NCCC12CC3CC(C1)CC(C2)C3)c1cc2c(cc(OC)cc2)cc1
InChI:   InChI=1/C23H29NO3S/c1-27-21-4-2-20-12-22(5-3-19(20)11-21)28(25,26)24-7-6-23-13-16-8-17(14-23)10-18(9-16)15-23/h2-5,11-12,16-18,24H,6-10,13-15H2,1H3/t16-,17+,18-,23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.555 g/mol  logS: -8.01096  SlogP: 4.7332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835399  Sterimol/B1: 2.33504  Sterimol/B2: 3.31522  Sterimol/B3: 4.76179
  Sterimol/B4: 8.36877  Sterimol/L: 17.9538 
 
 Surface and Volume Properties
  Accessible surface: 649.208  Positive charged surface: 442.727  Negative charged surface: 195.41  Volume: 378.125
  Hydrophobic surface: 557.809  Hydrophilic surface: 91.399
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.