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PUBCHEM-ZINC01069617

 MMsINC code: MMs02763821
Type: Neutral
Formula: C17H17N3O3S
SMILES:   S(=O)(=O)(n1nc(N)c(c1)-c1ccc(cc1)C)c1ccc(OC)cc1
InChI:   InChI=1/C17H17N3O3S/c1-12-3-5-13(6-4-12)16-11-20(19-17(16)18)24(21,22)15-9-7-14(23-2)8-10-15/h3-11H,1-2H3,(H2,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -4.7447  SlogP: 2.68632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652031  Sterimol/B1: 2.50666  Sterimol/B2: 3.50939  Sterimol/B3: 4.81786
  Sterimol/B4: 7.293  Sterimol/L: 16.9305 
 
 Surface and Volume Properties
  Accessible surface: 587.582  Positive charged surface: 343.137  Negative charged surface: 244.445  Volume: 311.5
  Hydrophobic surface: 427.884  Hydrophilic surface: 159.698
 
 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.