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ENAMINE-ZINC04135538

 MMsINC code: MMs01531455
Type: Tautomer
Formula: C19H18N6O3S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(N\N=C(\C#N)/c2[nH]c3c(n2)cccc3)ccc1
InChI:   InChI=1/C19H18N6O3S/c20-13-18(19-21-16-6-1-2-7-17(16)22-19)24-23-14-4-3-5-15(12-14)29(26,27)25-8-10-28-11-9-25/h1-7,12,23H,8-11H2,(H,21,22)/b24-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.7 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: 0.0306364  Sterimol/B1: 2.75434  Sterimol/B2: 4.02193  Sterimol/B3: 4.77095
  Sterimol/B4: 6.66228  Sterimol/L: 20.3883 
 
 Surface and Volume Properties
  Accessible surface: 671.135  Positive charged surface: 391.825  Negative charged surface: 279.309  Volume: 361.25
  Hydrophobic surface: 474.372  Hydrophilic surface: 196.763
 
 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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Parent related molecule:


MMs01531454
ENAMINE-ZINC04135538