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ENAMINE-ZINC06651716

 MMsINC code: MMs01692384
Type: Neutral
Formula: C18H17N5S
SMILES:   s1c2ncnc(N\N=C\c3c4c([nH]c3C)cccc4)c2c(C)c1C
InChI:   InChI=1/C18H17N5S/c1-10-12(3)24-18-16(10)17(19-9-20-18)23-21-8-14-11(2)22-15-7-5-4-6-13(14)15/h4-9,22H,1-3H3,(H,19,20,23)/b21-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.435 g/mol  logS: -5.56311  SlogP: 4.54386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00880496  Sterimol/B1: 2.51435  Sterimol/B2: 2.79262  Sterimol/B3: 3.2035
  Sterimol/B4: 7.72254  Sterimol/L: 17.4776 
 
 Surface and Volume Properties
  Accessible surface: 587.59  Positive charged surface: 343.451  Negative charged surface: 233.196  Volume: 320.125
  Hydrophobic surface: 458.029  Hydrophilic surface: 129.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.