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ENAMINE-ZINC04221314

 MMsINC code: MMs01536519
Type: Neutral
Formula: C19H20N6O2S
SMILES:   S(CCCN1C(=O)c2n(cnc2N(C)C1=O)C)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C19H20N6O2S/c1-12-21-14-8-5-4-7-13(14)17(22-12)28-10-6-9-25-18(26)15-16(20-11-23(15)2)24(3)19(25)27/h4-5,7-8,11H,6,9-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.0669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.475 g/mol  logS: -4.75893  SlogP: 3.22532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983217  Sterimol/B1: 2.23997  Sterimol/B2: 3.38074  Sterimol/B3: 6.57658
  Sterimol/B4: 8.17039  Sterimol/L: 19.0466 
 
 Surface and Volume Properties
  Accessible surface: 664.194  Positive charged surface: 465.685  Negative charged surface: 193.198  Volume: 362.75
  Hydrophobic surface: 516.776  Hydrophilic surface: 147.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.