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PUBCHEM-ZINC03630040

MMsINC code: MMs03027135

Type: Neutral
Formula: C18H22N4S
SMILES:   s1c2nc(nc(N)c2c(C)c1CCCCCc1ccccc1)N
InChI:   InChI=1/C18H22N4S/c1-12-14(23-17-15(12)16(19)21-18(20)22-17)11-7-3-6-10-13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-11H2,1H3,(H4,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=28.8089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.468 g/mol  logS: -6.63088  SlogP: 4.11956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071255  Sterimol/B1: 2.11917  Sterimol/B2: 3.90162  Sterimol/B3: 4.22589
  Sterimol/B4: 6.34291  Sterimol/L: 18.9522 
 
 Surface and Volume Properties
  Accessible surface: 610.097  Positive charged surface: 391.148  Negative charged surface: 213.528  Volume: 323.375
  Hydrophobic surface: 430.493  Hydrophilic surface: 179.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.