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ASINEX-ZINC01368712

 MMsINC code: MMs00250044
Type: Neutral
Formula: C18H25N5O3S2
SMILES:   S(CC(=O)NC(C)C)c1nnc(n1C)-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChI:   InChI=1/C18H25N5O3S2/c1-13(2)19-16(24)12-27-18-21-20-17(22(18)3)14-6-8-15(9-7-14)28(25,26)23-10-4-5-11-23/h6-9,13H,4-5,10-12H2,1-3H3,(H,19,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.562 g/mol  logS: -5.47912  SlogP: 2.2425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425672  Sterimol/B1: 3.58378  Sterimol/B2: 3.60109  Sterimol/B3: 5.08013
  Sterimol/B4: 5.52187  Sterimol/L: 22.2687 
 
 Surface and Volume Properties
  Accessible surface: 701.015  Positive charged surface: 457.234  Negative charged surface: 243.781  Volume: 384
  Hydrophobic surface: 487.475  Hydrophilic surface: 213.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.