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ASINEX-ZINC01361543

 MMsINC code: MMs00246623
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   s1c2c(nc1N1CCN(S(=O)(=O)c3ccc(NC(=O)C)cc3)CC1)cccc2
InChI:   InChI=1/C19H20N4O3S2/c1-14(24)20-15-6-8-16(9-7-15)28(25,26)23-12-10-22(11-13-23)19-21-17-4-2-3-5-18(17)27-19/h2-9H,10-13H2,1H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -4.66533  SlogP: 2.7656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339191  Sterimol/B1: 2.44931  Sterimol/B2: 3.26907  Sterimol/B3: 5.41781
  Sterimol/B4: 5.59672  Sterimol/L: 21.9855 
 
 Surface and Volume Properties
  Accessible surface: 656.006  Positive charged surface: 387.757  Negative charged surface: 268.249  Volume: 361.625
  Hydrophobic surface: 513.229  Hydrophilic surface: 142.777
 
 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: no related molecules available.