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ASINEX-ZINC04927247

 MMsINC code: MMs00404944
Type: Neutral
Formula: C18H22N4O2S
SMILES:   s1c(cnc1NC(=O)CN1CCN(CC1)c1ccc(cc1)C(=O)C)C
InChI:   InChI=1/C18H22N4O2S/c1-13-11-19-18(25-13)20-17(24)12-21-7-9-22(10-8-21)16-5-3-15(4-6-16)14(2)23/h3-6,11H,7-10,12H2,1-2H3,(H,19,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -3.45248  SlogP: 2.41482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368619  Sterimol/B1: 2.49125  Sterimol/B2: 3.01663  Sterimol/B3: 4.2111
  Sterimol/B4: 6.38741  Sterimol/L: 20.9761 
 
 Surface and Volume Properties
  Accessible surface: 630.805  Positive charged surface: 423.494  Negative charged surface: 207.311  Volume: 336.5
  Hydrophobic surface: 512.886  Hydrophilic surface: 117.919
 
 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


MMs00404945
ASINEX-ZINC04927247