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CHEMDIV-ZINC02948638

 MMsINC code: MMs00896883
Type: Neutral
Formula: C21H24N4O3S
SMILES:   S(CC(=O)Nc1ccc(OCC)cc1)c1nc(NCCOC)c2c(n1)cccc2
InChI:   InChI=1/C21H24N4O3S/c1-3-28-16-10-8-15(9-11-16)23-19(26)14-29-21-24-18-7-5-4-6-17(18)20(25-21)22-12-13-27-2/h4-11H,3,12-14H2,1-2H3,(H,23,26)(H,22,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -6.38194  SlogP: 3.8176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00997881  Sterimol/B1: 2.88181  Sterimol/B2: 3.13292  Sterimol/B3: 4.11218
  Sterimol/B4: 8.04676  Sterimol/L: 23.9386 
 
 Surface and Volume Properties
  Accessible surface: 751.012  Positive charged surface: 515.766  Negative charged surface: 229.561  Volume: 392.5
  Hydrophobic surface: 584.066  Hydrophilic surface: 166.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.