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PUBCHEM-ZINC02013691

 MMsINC code: MMs02850708
Type: Neutral
Formula: C18H19NO7S
SMILES:   S(Cc1c(O)c2c(cc1OC)C(=O)C=C(C)C2=O)CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C18H19NO7S/c1-8-4-13(21)10-5-14(26-3)11(17(23)15(10)16(8)22)6-27-7-12(18(24)25)19-9(2)20/h4-5,12,23H,6-7H2,1-3H3,(H,19,20)(H,24,25)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.416 g/mol  logS: -3.49595  SlogP: 1.815  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111703  Sterimol/B1: 2.40782  Sterimol/B2: 3.85777  Sterimol/B3: 4.94778
  Sterimol/B4: 7.95487  Sterimol/L: 17.1587 
 
 Surface and Volume Properties
  Accessible surface: 646.768  Positive charged surface: 407.139  Negative charged surface: 239.629  Volume: 343
  Hydrophobic surface: 387.857  Hydrophilic surface: 258.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs02850709
PUBCHEM-ZINC02013691