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CHEMDIV-ZINC06746196

 MMsINC code: MMs01009197
Type: Neutral
Formula: C23H24N2O3S
SMILES:   S(CC(=O)Nc1cc(OC)c(OC)cc1)c1c2CCCCc2nc2c1cccc2
InChI:   InChI=1/C23H24N2O3S/c1-27-20-12-11-15(13-21(20)28-2)24-22(26)14-29-23-16-7-3-5-9-18(16)25-19-10-6-4-8-17(19)23/h3,5,7,9,11-13H,4,6,8,10,14H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -6.18082  SlogP: 4.86154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063581  Sterimol/B1: 2.42831  Sterimol/B2: 5.03843  Sterimol/B3: 5.94672
  Sterimol/B4: 6.86836  Sterimol/L: 18.6171 
 
 Surface and Volume Properties
  Accessible surface: 694.403  Positive charged surface: 490.083  Negative charged surface: 200.023  Volume: 388.875
  Hydrophobic surface: 596.307  Hydrophilic surface: 98.096
 
 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.