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PUBCHEM-ZINC06484993

 MMsINC code: MMs03761137
Type: Neutral
Formula: C16H20N4O3S
SMILES:   S(=O)(=O)(N1NCC(C1)c1c2cc(ccc2ccc1OC)C(N)=N)C
InChI:   InChI=1/C16H20N4O3S/c1-23-14-6-5-10-3-4-11(16(17)18)7-13(10)15(14)12-8-19-20(9-12)24(2,21)22/h3-7,12,19H,8-9H2,1-2H3,(H3,17,18)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.427 g/mol  logS: -3.22421  SlogP: 0.99587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607048  Sterimol/B1: 2.63741  Sterimol/B2: 3.71531  Sterimol/B3: 4.24281
  Sterimol/B4: 7.76401  Sterimol/L: 15.5726 
 
 Surface and Volume Properties
  Accessible surface: 553.444  Positive charged surface: 331.335  Negative charged surface: 210.181  Volume: 311
  Hydrophobic surface: 345.433  Hydrophilic surface: 208.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03761138
PUBCHEM-ZINC06484993