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ASINEX-ZINC06678963

 MMsINC code: MMs00443112
Type: Neutral
Formula: C18H17N3OS2
SMILES:   S1C(C)C(=O)Nc2n(nc(c2C1c1sccc1)C)-c1ccccc1
InChI:   InChI=1/C18H17N3OS2/c1-11-15-16(14-9-6-10-23-14)24-12(2)18(22)19-17(15)21(20-11)13-7-4-3-5-8-13/h3-10,12,16H,1-2H3,(H,19,22)/t12-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.486 g/mol  logS: -5.38159  SlogP: 4.50092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740168  Sterimol/B1: 2.53551  Sterimol/B2: 2.88648  Sterimol/B3: 4.27788
  Sterimol/B4: 9.16677  Sterimol/L: 15.4513 
 
 Surface and Volume Properties
  Accessible surface: 562.603  Positive charged surface: 287.624  Negative charged surface: 274.979  Volume: 317.25
  Hydrophobic surface: 466.85  Hydrophilic surface: 95.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.