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CHEMBRIDGE-ZINC04917781

 MMsINC code: MMs00811578
Type: Neutral
Formula: C18H16N2O6S
SMILES:   S1\C(=C/c2c3c(n(c2)CC(O)=O)cccc3)\C(=O)N(C(C(OC)=O)C)C1=O
InChI:   InChI=1/C18H16N2O6S/c1-10(17(24)26-2)20-16(23)14(27-18(20)25)7-11-8-19(9-15(21)22)13-6-4-3-5-12(11)13/h3-8,10H,9H2,1-2H3,(H,21,22)/b14-7+/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.4 g/mol  logS: -3.8998  SlogP: 2.5901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0756934  Sterimol/B1: 2.20052  Sterimol/B2: 3.53011  Sterimol/B3: 5.88455
  Sterimol/B4: 7.63385  Sterimol/L: 16.1657 
 
 Surface and Volume Properties
  Accessible surface: 618.983  Positive charged surface: 353.004  Negative charged surface: 260.19  Volume: 332.875
  Hydrophobic surface: 380.509  Hydrophilic surface: 238.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00811579
CHEMBRIDGE-ZINC04917781