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ASINEX-ZINC02842185

 MMsINC code: MMs00279091
Type: Neutral
Formula: C15H16N4O4S2
SMILES:   s1c(nnc1SCC(=O)Nc1ccc(cc1)C(OCC)=O)NC(=O)C
InChI:   InChI=1/C15H16N4O4S2/c1-3-23-13(22)10-4-6-11(7-5-10)17-12(21)8-24-15-19-18-14(25-15)16-9(2)20/h4-7H,3,8H2,1-2H3,(H,17,21)(H,16,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.449 g/mol  logS: -5.86105  SlogP: 2.404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00688148  Sterimol/B1: 2.69548  Sterimol/B2: 2.76298  Sterimol/B3: 2.9153
  Sterimol/B4: 5.05576  Sterimol/L: 24.1471 
 
 Surface and Volume Properties
  Accessible surface: 670.042  Positive charged surface: 375.022  Negative charged surface: 295.02  Volume: 326.375
  Hydrophobic surface: 418.927  Hydrophilic surface: 251.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.