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IFLAB-ZINC05153242

 MMsINC code: MMs02074862
Type: Neutral
Formula: C24H26N2O3S
SMILES:   s1cccc1C(N1CCc2c(C1)cccc2)CNC(=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C24H26N2O3S/c1-28-21-10-9-18(14-22(21)29-2)24(27)25-15-20(23-8-5-13-30-23)26-12-11-17-6-3-4-7-19(17)16-26/h3-10,13-14,20H,11-12,15-16H2,1-2H3,(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -5.056  SlogP: 4.65657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142182  Sterimol/B1: 2.42361  Sterimol/B2: 5.11923  Sterimol/B3: 6.72135
  Sterimol/B4: 7.57317  Sterimol/L: 16.5143 
 
 Surface and Volume Properties
  Accessible surface: 705.322  Positive charged surface: 467.709  Negative charged surface: 237.613  Volume: 405
  Hydrophobic surface: 650.16  Hydrophilic surface: 55.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02074863
IFLAB-ZINC05153242