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PUBCHEM-ZINC04640054

 MMsINC code: MMs03144478
Type: Neutral
Formula: C19H22N4S
SMILES:   S1C(=N)C(C#N)C(C(C#N)=C1N)c1c(cc(cc1CC)CC)CC
InChI:   InChI=1/C19H22N4S/c1-4-11-7-12(5-2)16(13(6-3)8-11)17-14(9-20)18(22)24-19(23)15(17)10-21/h7-8,14,17,22H,4-6,23H2,1-3H3/b22-18-/t14-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=232.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.479 g/mol  logS: -6.23447  SlogP: 4.01505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20537  Sterimol/B1: 3.73017  Sterimol/B2: 4.54704  Sterimol/B3: 5.77259
  Sterimol/B4: 6.54493  Sterimol/L: 13.8611 
 
 Surface and Volume Properties
  Accessible surface: 542.928  Positive charged surface: 315.616  Negative charged surface: 227.312  Volume: 328.875
  Hydrophobic surface: 254.348  Hydrophilic surface: 288.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03144479
PUBCHEM-ZINC04640054