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CHEMDIV-ZINC05051307

 MMsINC code: MMs00983517
Type: Neutral
Formula: C23H25NO4S
SMILES:   s1c-2c(cc1C(=O)N(Cc1occc1)CCCOC(C)C)COc1c-2cccc1
InChI:   InChI=1/C23H25NO4S/c1-16(2)26-12-6-10-24(14-18-7-5-11-27-18)23(25)21-13-17-15-28-20-9-4-3-8-19(20)22(17)29-21/h3-5,7-9,11,13,16H,6,10,12,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.522 g/mol  logS: -6.31795  SlogP: 5.8908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084059  Sterimol/B1: 2.17789  Sterimol/B2: 2.59244  Sterimol/B3: 5.11755
  Sterimol/B4: 12.2378  Sterimol/L: 16.8116 
 
 Surface and Volume Properties
  Accessible surface: 660.937  Positive charged surface: 408.726  Negative charged surface: 252.212  Volume: 392.375
  Hydrophobic surface: 558.82  Hydrophilic surface: 102.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.