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CHEMDIV-ZINC03015082

 MMsINC code: MMs00902222
Type: Neutral
Formula: C16H17N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NCCc1cc(OC)c(OC)cc1
InChI:   InChI=1/C16H17N3O4S2/c1-22-13-7-6-11(10-14(13)23-2)8-9-17-25(20,21)15-5-3-4-12-16(15)19-24-18-12/h3-7,10,17H,8-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.461 g/mol  logS: -3.66274  SlogP: 2.22947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13843  Sterimol/B1: 3.01786  Sterimol/B2: 4.44542  Sterimol/B3: 5.39578
  Sterimol/B4: 5.94457  Sterimol/L: 16.2415 
 
 Surface and Volume Properties
  Accessible surface: 593.753  Positive charged surface: 392.099  Negative charged surface: 201.654  Volume: 321.25
  Hydrophobic surface: 405.259  Hydrophilic surface: 188.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.