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CHEMDIV-ZINC06748706

 MMsINC code: MMs01011071
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(OC)cc1)C(=O)NCCCOC(C)C
InChI:   InChI=1/C23H25N3O3S/c1-15(2)29-12-4-11-24-22(27)17-7-10-20-21(13-17)30-23-25-19(14-26(20)23)16-5-8-18(28-3)9-6-16/h5-10,13-15H,4,11-12H2,1-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.2149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -6.50328  SlogP: 4.5574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00838136  Sterimol/B1: 2.00691  Sterimol/B2: 3.78783  Sterimol/B3: 4.66622
  Sterimol/B4: 7.11669  Sterimol/L: 25.1045 
 
 Surface and Volume Properties
  Accessible surface: 757.764  Positive charged surface: 472.799  Negative charged surface: 284.965  Volume: 407
  Hydrophobic surface: 612.061  Hydrophilic surface: 145.703
 
 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.