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ASINEX-ZINC05001728

 MMsINC code: MMs00431012
Type: Neutral
Formula: C15H20N4OS
SMILES:   S(C)c1nnc(n1C)CNC(=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C15H20N4OS/c1-10(2)11-5-7-12(8-6-11)14(20)16-9-13-17-18-15(21-4)19(13)3/h5-8,10H,9H2,1-4H3,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.418 g/mol  logS: -4.75074  SlogP: 3.216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625078  Sterimol/B1: 2.41616  Sterimol/B2: 2.99514  Sterimol/B3: 4.98208
  Sterimol/B4: 6.50568  Sterimol/L: 17.0372 
 
 Surface and Volume Properties
  Accessible surface: 576.512  Positive charged surface: 353.745  Negative charged surface: 222.767  Volume: 297.5
  Hydrophobic surface: 404.589  Hydrophilic surface: 171.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.