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IBS-ZINC02419346

 MMsINC code: MMs01857875
Type: Ionized
Formula: C18H16N3O3S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)-c1oc(cc1)\C=N\NCc1ccccc1
InChI:   InChI=1/C18H16N3O3S/c19-25(22,23)17-9-6-15(7-10-17)18-11-8-16(24-18)13-21-20-12-14-4-2-1-3-5-14/h1-11,13,20H,12H2,(H-,19,22,23)/q-1/b21-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.41 g/mol  logS: -5.3487  SlogP: 3.3083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283426  Sterimol/B1: 3.46942  Sterimol/B2: 3.57981  Sterimol/B3: 4.29556
  Sterimol/B4: 6.58218  Sterimol/L: 20.2854 
 
 Surface and Volume Properties
  Accessible surface: 638.835  Positive charged surface: 336.854  Negative charged surface: 301.981  Volume: 324.75
  Hydrophobic surface: 479.829  Hydrophilic surface: 159.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs01857874
IBS-ZINC02419346