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ENAMINE-ZINC04135537

 MMsINC code: MMs01531453
Type: Tautomer
Formula: C19H18N6O3S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(N\N=C(\C#N)/c2[nH]c3c(n2)cccc3)cc1
InChI:   InChI=1/C19H18N6O3S/c20-13-18(19-21-16-3-1-2-4-17(16)22-19)24-23-14-5-7-15(8-6-14)29(26,27)25-9-11-28-12-10-25/h1-8,23H,9-12H2,(H,21,22)/b24-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.24 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.458 g/mol  logS: -4.13964  SlogP: 1.92358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268704  Sterimol/B1: 2.49003  Sterimol/B2: 3.38699  Sterimol/B3: 4.0638
  Sterimol/B4: 8.55189  Sterimol/L: 20.1743 
 
 Surface and Volume Properties
  Accessible surface: 668.612  Positive charged surface: 390.837  Negative charged surface: 277.775  Volume: 360.125
  Hydrophobic surface: 471.613  Hydrophilic surface: 196.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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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MMs01531452
ENAMINE-ZINC04135537