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ASINEX-ZINC01366238

 MMsINC code: MMs00248917
Type: Neutral
Formula: C18H21N5O2S
SMILES:   S(CC(=O)N1CCOCC1)c1nc2[nH]c3c(cc(cc3)C(C)C)c2nn1
InChI:   InChI=1/C18H21N5O2S/c1-11(2)12-3-4-14-13(9-12)16-17(19-14)20-18(22-21-16)26-10-15(24)23-5-7-25-8-6-23/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.465 g/mol  logS: -6.636  SlogP: 2.5804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220258  Sterimol/B1: 2.34266  Sterimol/B2: 3.04291  Sterimol/B3: 4.87849
  Sterimol/B4: 6.78266  Sterimol/L: 19.646 
 
 Surface and Volume Properties
  Accessible surface: 641.102  Positive charged surface: 425.933  Negative charged surface: 209.166  Volume: 342
  Hydrophobic surface: 428.167  Hydrophilic surface: 212.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.