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ASINEX-ZINC01353420

 MMsINC code: MMs00243406
Type: Neutral
Formula: C16H17N5OS2
SMILES:   s1cccc1CNC(=O)CSc1nnnn1-c1cc(ccc1C)C
InChI:   InChI=1/C16H17N5OS2/c1-11-5-6-12(2)14(8-11)21-16(18-19-20-21)24-10-15(22)17-9-13-4-3-7-23-13/h3-8H,9-10H2,1-2H3,(H,17,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.478 g/mol  logS: -5.058  SlogP: 3.01554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365421  Sterimol/B1: 1.969  Sterimol/B2: 3.01229  Sterimol/B3: 4.34896
  Sterimol/B4: 8.25036  Sterimol/L: 18.617 
 
 Surface and Volume Properties
  Accessible surface: 623.419  Positive charged surface: 307.857  Negative charged surface: 282.48  Volume: 325.375
  Hydrophobic surface: 509.691  Hydrophilic surface: 113.728
 
 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.