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CHEMDIV-ZINC02283080

 MMsINC code: MMs00873027
Type: Neutral
Formula: C19H22N4OS
SMILES:   s1c2c(nc(nc2N2CCCC2)C)c2cc3c(nc12)CC(OC3)(C)C
InChI:   InChI=1/C19H22N4OS/c1-11-20-15-13-8-12-10-24-19(2,3)9-14(12)22-18(13)25-16(15)17(21-11)23-6-4-5-7-23/h8H,4-7,9-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.478 g/mol  logS: -5.00076  SlogP: 4.26579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360119  Sterimol/B1: 2.219  Sterimol/B2: 3.26872  Sterimol/B3: 3.38018
  Sterimol/B4: 8.43964  Sterimol/L: 17.7389 
 
 Surface and Volume Properties
  Accessible surface: 603.755  Positive charged surface: 426.572  Negative charged surface: 172.034  Volume: 332.75
  Hydrophobic surface: 471.219  Hydrophilic surface: 132.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.