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PUBCHEM-ZINC01346359

 MMsINC code: MMs02798242
Type: Neutral
Formula: C23H24N2O3S
SMILES:   S(CC(=O)Nc1cc(OC)c(OC)cc1)c1nc2c(c3c1CCCC3)cccc2
InChI:   InChI=1/C23H24N2O3S/c1-27-20-12-11-15(13-21(20)28-2)24-22(26)14-29-23-18-9-4-3-7-16(18)17-8-5-6-10-19(17)25-23/h5-6,8,10-13H,3-4,7,9,14H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -6.96606  SlogP: 4.86154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238226  Sterimol/B1: 2.52317  Sterimol/B2: 3.25759  Sterimol/B3: 4.45164
  Sterimol/B4: 8.61689  Sterimol/L: 19.1564 
 
 Surface and Volume Properties
  Accessible surface: 692.503  Positive charged surface: 493.089  Negative charged surface: 194.02  Volume: 388.625
  Hydrophobic surface: 588.749  Hydrophilic surface: 103.754
 
 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.