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PUBCHEM-ZINC05727264

 MMsINC code: MMs03360898
Type: Neutral
Formula: C18H20N2O3S2
SMILES:   S(=O)(=O)(\N=C(/N=C(/SC)\OC(C)C)\c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H20N2O3S2/c1-14(2)23-18(24-3)19-17(15-10-6-4-7-11-15)20-25(21,22)16-12-8-5-9-13-16/h4-14H,1-3H3/b19-18-,20-17+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.501 g/mol  logS: -6.09267  SlogP: 3.9661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124531  Sterimol/B1: 2.99696  Sterimol/B2: 3.84871  Sterimol/B3: 4.42106
  Sterimol/B4: 9.68611  Sterimol/L: 15.2002 
 
 Surface and Volume Properties
  Accessible surface: 632.59  Positive charged surface: 369.431  Negative charged surface: 263.159  Volume: 344.875
  Hydrophobic surface: 530.7  Hydrophilic surface: 101.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.