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CHEMDIV-ZINC04790296

 MMsINC code: MMs00955793
Type: Neutral
Formula: C22H24N4O3S
SMILES:   s1c2c(NC(=O)N(CCCCCC(=O)NCCc3c4c([nH]c3)cccc4)C2=O)cc1
InChI:   InChI=1/C22H24N4O3S/c27-19(23-11-9-15-14-24-17-7-4-3-6-16(15)17)8-2-1-5-12-26-21(28)20-18(10-13-30-20)25-22(26)29/h3-4,6-7,10,13-14,24H,1-2,5,8-9,11-12H2,(H,23,27)(H,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.525 g/mol  logS: -4.41765  SlogP: 4.13637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381004  Sterimol/B1: 2.33975  Sterimol/B2: 3.03868  Sterimol/B3: 5.13411
  Sterimol/B4: 6.52126  Sterimol/L: 23.4662 
 
 Surface and Volume Properties
  Accessible surface: 731.306  Positive charged surface: 436.737  Negative charged surface: 289.85  Volume: 394.25
  Hydrophobic surface: 540.435  Hydrophilic surface: 190.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.