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PUBCHEM-ZINC05742212

 MMsINC code: MMs03368447
Type: Neutral
Formula: C18H20N2O5S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)\C=C\c1ccc(OC)cc1
InChI:   InChI=1/C18H20N2O5S/c1-18(2)14(17(23)24)20-15(22)13(16(20)26-18)19-12(21)9-6-10-4-7-11(25-3)8-5-10/h4-9,13-14,16H,1-3H3,(H,19,21)(H,23,24)/b9-6+/t13-,14+,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.433 g/mol  logS: -3.97434  SlogP: 1.3401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431791  Sterimol/B1: 2.58995  Sterimol/B2: 3.50801  Sterimol/B3: 5.3097
  Sterimol/B4: 6.06618  Sterimol/L: 17.8189 
 
 Surface and Volume Properties
  Accessible surface: 628.293  Positive charged surface: 330.178  Negative charged surface: 263.767  Volume: 337.5
  Hydrophobic surface: 390.184  Hydrophilic surface: 238.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03368448
PUBCHEM-ZINC05742212