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ENAMINE-ZINC01870827

 MMsINC code: MMs01245173
Type: Neutral
Formula: C12H9NO4S2
SMILES:   S1\C(=C\c2cc(O)ccc2)\C(=O)N(CC(O)=O)C1=S
InChI:   InChI=1/C12H9NO4S2/c14-8-3-1-2-7(4-8)5-9-11(17)13(6-10(15)16)12(18)19-9/h1-5,14H,6H2,(H,15,16)/b9-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.339 g/mol  logS: -3.87184  SlogP: 1.678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118273  Sterimol/B1: 2.29093  Sterimol/B2: 3.06474  Sterimol/B3: 4.95647
  Sterimol/B4: 6.18355  Sterimol/L: 13.7572 
 
 Surface and Volume Properties
  Accessible surface: 477.515  Positive charged surface: 222.249  Negative charged surface: 255.266  Volume: 241.75
  Hydrophobic surface: 199.92  Hydrophilic surface: 277.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01245174
ENAMINE-ZINC01870827