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CHEMBLOCK-ZINC04594052

 MMsINC code: MMs00560342
Type: Neutral
Formula: C18H19N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(CC(OCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C18H19N3O4S2/c1-3-25-17(22)11-15(13-9-7-12(2)8-10-13)21-27(23,24)16-6-4-5-14-18(16)20-26-19-14/h4-10,15,21H,3,11H2,1-2H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=36.7023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.499 g/mol  logS: -4.59173  SlogP: 3.06802  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122167  Sterimol/B1: 4.02966  Sterimol/B2: 4.81099  Sterimol/B3: 5.07431
  Sterimol/B4: 5.61187  Sterimol/L: 16.0167 
 
 Surface and Volume Properties
  Accessible surface: 596.929  Positive charged surface: 384.014  Negative charged surface: 212.915  Volume: 351.625
  Hydrophobic surface: 400.795  Hydrophilic surface: 196.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.