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PUBCHEM-ZINC02884887

 MMsINC code: MMs02953756
Type: Neutral
Formula: C17H17N3O4S
SMILES:   S(=O)(=O)(n1nc(N)c(c1)-c1cc(OC)ccc1OC)c1ccccc1
InChI:   InChI=1/C17H17N3O4S/c1-23-12-8-9-16(24-2)14(10-12)15-11-20(19-17(15)18)25(21,22)13-6-4-3-5-7-13/h3-11H,1-2H3,(H2,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.406 g/mol  logS: -4.32116  SlogP: 2.3865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141716  Sterimol/B1: 3.2406  Sterimol/B2: 3.91185  Sterimol/B3: 5.91804
  Sterimol/B4: 7.28664  Sterimol/L: 16.1627 
 
 Surface and Volume Properties
  Accessible surface: 608.067  Positive charged surface: 382.341  Negative charged surface: 225.727  Volume: 320.875
  Hydrophobic surface: 448.3  Hydrophilic surface: 159.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.