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ASINEX-ZINC00779353

 MMsINC code: MMs00159242
Type: Neutral
Formula: C17H18N4OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)Nc2cccc(C)c2C)n1C
InChI:   InChI=1/C17H18N4OS2/c1-11-6-4-7-13(12(11)2)18-15(22)10-24-17-20-19-16(21(17)3)14-8-5-9-23-14/h4-9H,10H2,1-3H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.49 g/mol  logS: -6.43956  SlogP: 4.25044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115558  Sterimol/B1: 2.75864  Sterimol/B2: 3.01294  Sterimol/B3: 3.25563
  Sterimol/B4: 5.49265  Sterimol/L: 20.814 
 
 Surface and Volume Properties
  Accessible surface: 606.912  Positive charged surface: 344.755  Negative charged surface: 262.157  Volume: 330.875
  Hydrophobic surface: 501.973  Hydrophilic surface: 104.939
 
 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.