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NCID-ZINC06003789

 MMsINC code: MMs02515095
Type: Neutral
Formula: C18H20N2O6S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)\C=C/c1cc(OC)c(O)cc1
InChI:   InChI=1/C18H20N2O6S/c1-18(2)14(17(24)25)20-15(23)13(16(20)27-18)19-12(22)7-5-9-4-6-10(21)11(8-9)26-3/h4-8,13-14,16,21H,1-3H3,(H,19,22)(H,24,25)/b7-5-/t13-,14+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.432 g/mol  logS: -3.61239  SlogP: 1.0457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868151  Sterimol/B1: 2.47729  Sterimol/B2: 3.67153  Sterimol/B3: 6.09971
  Sterimol/B4: 6.22232  Sterimol/L: 16.6174 
 
 Surface and Volume Properties
  Accessible surface: 611.235  Positive charged surface: 345.161  Negative charged surface: 237.563  Volume: 342.125
  Hydrophobic surface: 352.417  Hydrophilic surface: 258.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02515096
NCID-ZINC06003789