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ENAMINE-ZINC02637828

 MMsINC code: MMs01266827
Type: Neutral
Formula: C17H12N2O6S
SMILES:   S(CC(=O)c1cc(O)c(O)cc1)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C17H12N2O6S/c20-11-3-1-9(5-12(11)21)13(22)7-26-17-19-18-16(25-17)10-2-4-14-15(6-10)24-8-23-14/h1-6,20-21H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.357 g/mol  logS: -6.3055  SlogP: 2.8515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00406797  Sterimol/B1: 2.44225  Sterimol/B2: 2.73538  Sterimol/B3: 2.83741
  Sterimol/B4: 5.80735  Sterimol/L: 20.7763 
 
 Surface and Volume Properties
  Accessible surface: 601.387  Positive charged surface: 333.187  Negative charged surface: 268.201  Volume: 309.5
  Hydrophobic surface: 312.554  Hydrophilic surface: 288.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.