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CHEMDIV-ZINC05009247

 MMsINC code: MMs00978590
Type: Neutral
Formula: C22H21N3O3S
SMILES:   s1c2c(nc1C=1C(=O)CN(C=1N)c1ccc(cc1)C(OCC(C)C)=O)cccc2
InChI:   InChI=1/C22H21N3O3S/c1-13(2)12-28-22(27)14-7-9-15(10-8-14)25-11-17(26)19(20(25)23)21-24-16-5-3-4-6-18(16)29-21/h3-10,13H,11-12,23H2,1-2H3

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Potential Energy
Epot(MMFF94)=102.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -5.51807  SlogP: 3.8257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0360103  Sterimol/B1: 3.78773  Sterimol/B2: 4.32657  Sterimol/B3: 4.79688
  Sterimol/B4: 5.24078  Sterimol/L: 22.7764 
 
 Surface and Volume Properties
  Accessible surface: 699.88  Positive charged surface: 424.298  Negative charged surface: 275.582  Volume: 379.5
  Hydrophobic surface: 503.424  Hydrophilic surface: 196.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.