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CHEMDIV-ZINC02283384

 MMsINC code: MMs00873029
Type: Neutral
Formula: C19H22N4OS
SMILES:   s1c2c(ncnc2NCC=C)c2c3CC(OCc3c(nc12)CC)(C)C
InChI:   InChI=1/C19H22N4OS/c1-5-7-20-17-16-15(21-10-22-17)14-11-8-19(3,4)24-9-12(11)13(6-2)23-18(14)25-16/h5,10H,1,6-9H2,2-4H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -5.18361  SlogP: 4.51744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436842  Sterimol/B1: 2.21889  Sterimol/B2: 2.74277  Sterimol/B3: 3.67563
  Sterimol/B4: 8.9963  Sterimol/L: 16.2938 
 
 Surface and Volume Properties
  Accessible surface: 611.715  Positive charged surface: 411.412  Negative charged surface: 193.513  Volume: 340.25
  Hydrophobic surface: 384.878  Hydrophilic surface: 226.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.