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CHEMDIV-ZINC06749582

 MMsINC code: MMs01012299
Type: Neutral
Formula: C21H22N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NCc2ccccc2)cc1CC
InChI:   InChI=1/C21H22N4O2S/c1-3-15-10-16-18(28-15)11-17-21(27)24(23-19(4-2)25(16)17)13-20(26)22-12-14-8-6-5-7-9-14/h5-11H,3-4,12-13H2,1-2H3,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -4.792  SlogP: 3.87537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395793  Sterimol/B1: 1.969  Sterimol/B2: 4.9759  Sterimol/B3: 5.42381
  Sterimol/B4: 5.86451  Sterimol/L: 21.3946 
 
 Surface and Volume Properties
  Accessible surface: 691.249  Positive charged surface: 420.861  Negative charged surface: 270.388  Volume: 374.625
  Hydrophobic surface: 539.608  Hydrophilic surface: 151.641
 
 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.