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ENAMINE-ZINC07007570

 MMsINC code: MMs01720124
Type: Neutral
Formula: C19H22N6OS
SMILES:   S(CC(=O)Nc1c(n(nc1C)-c1ccccc1)C)c1nnc(n1C)C1CC1
InChI:   InChI=1/C19H22N6OS/c1-12-17(13(2)25(23-12)15-7-5-4-6-8-15)20-16(26)11-27-19-22-21-18(24(19)3)14-9-10-14/h4-8,14H,9-11H2,1-3H3,(H,20,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.492 g/mol  logS: -4.57144  SlogP: 3.58504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327638  Sterimol/B1: 2.09034  Sterimol/B2: 2.17355  Sterimol/B3: 4.89887
  Sterimol/B4: 6.82968  Sterimol/L: 21.7528 
 
 Surface and Volume Properties
  Accessible surface: 683.587  Positive charged surface: 419.579  Negative charged surface: 264.007  Volume: 366.875
  Hydrophobic surface: 519.946  Hydrophilic surface: 163.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.