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ASINEX-ZINC00779163

 MMsINC code: MMs00159092
Type: Neutral
Formula: C16H17N5OS2
SMILES:   s1cc(nc1NC(=O)CSc1nnc(n1C)-c1ccc(cc1)C)C
InChI:   InChI=1/C16H17N5OS2/c1-10-4-6-12(7-5-10)14-19-20-16(21(14)3)24-9-13(22)18-15-17-11(2)8-23-15/h4-8H,9H2,1-3H3,(H,17,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.478 g/mol  logS: -6.4413  SlogP: 3.64544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00565104  Sterimol/B1: 2.44321  Sterimol/B2: 2.48791  Sterimol/B3: 3.6811
  Sterimol/B4: 4.35583  Sterimol/L: 22.0645 
 
 Surface and Volume Properties
  Accessible surface: 626.104  Positive charged surface: 363.882  Negative charged surface: 262.222  Volume: 325.5
  Hydrophobic surface: 478.997  Hydrophilic surface: 147.107
 
 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.