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CHEMDIV-ZINC05009245

 MMsINC code: MMs00978588
Type: Neutral
Formula: C22H21N3O3S
SMILES:   s1c2c(nc1C=1C(=O)CN(C=1N)c1ccc(cc1)C(OCCCC)=O)cccc2
InChI:   InChI=1/C22H21N3O3S/c1-2-3-12-28-22(27)14-8-10-15(11-9-14)25-13-17(26)19(20(25)23)21-24-16-6-4-5-7-18(16)29-21/h4-11H,2-3,12-13,23H2,1H3

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Potential Energy
Epot(MMFF94)=97.5479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -5.83152  SlogP: 3.9698  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0316633  Sterimol/B1: 2.37786  Sterimol/B2: 4.4506  Sterimol/B3: 5.10939
  Sterimol/B4: 5.97778  Sterimol/L: 24.0421 
 
 Surface and Volume Properties
  Accessible surface: 708.856  Positive charged surface: 442.453  Negative charged surface: 266.403  Volume: 381.875
  Hydrophobic surface: 534.395  Hydrophilic surface: 174.461
 
 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.