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ENAMINE-ZINC04523544

 MMsINC code: MMs01545564
Type: Neutral
Formula: C19H19N5OS
SMILES:   S(CC(=O)c1c2c([nH]c1)c(ccc2)CC)c1nc2n(n1)C(=CC(=N2)C)C
InChI:   InChI=1/C19H19N5OS/c1-4-13-6-5-7-14-15(9-20-17(13)14)16(25)10-26-19-22-18-21-11(2)8-12(3)24(18)23-19/h5-9,20H,4,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.461 g/mol  logS: -6.35768  SlogP: 4.26357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01027  Sterimol/B1: 2.11745  Sterimol/B2: 3.22127  Sterimol/B3: 3.50596
  Sterimol/B4: 6.69898  Sterimol/L: 18.9255 
 
 Surface and Volume Properties
  Accessible surface: 650.756  Positive charged surface: 368.347  Negative charged surface: 276.449  Volume: 342.75
  Hydrophobic surface: 448.629  Hydrophilic surface: 202.127
 
 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.