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PUBCHEM-ZINC00136573

 MMsINC code: MMs02635096
Type: Neutral
Formula: C16H12N2O4S
SMILES:   S=C1NC(=O)/C(/N1)=C\c1oc(cc1)-c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C16H12N2O4S/c1-21-15(20)10-4-2-9(3-5-10)13-7-6-11(22-13)8-12-14(19)18-16(23)17-12/h2-8H,1H3,(H2,17,18,19,23)/b12-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.348 g/mol  logS: -6.24319  SlogP: 2.0784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00316101  Sterimol/B1: 2.35398  Sterimol/B2: 2.47212  Sterimol/B3: 4.6681
  Sterimol/B4: 5.95612  Sterimol/L: 18.6826 
 
 Surface and Volume Properties
  Accessible surface: 558.241  Positive charged surface: 317  Negative charged surface: 241.241  Volume: 287.375
  Hydrophobic surface: 346.576  Hydrophilic surface: 211.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.