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PUBCHEM-ZINC02013691

 MMsINC code: MMs02850709
Type: Ionized
Formula: C18H18NO7S-
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)/p-1/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.408 g/mol  logS: -3.7564  SlogP: 0.4803  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0401593  Sterimol/B1: 3.10631  Sterimol/B2: 4.2103  Sterimol/B3: 4.36357
  Sterimol/B4: 6.69922  Sterimol/L: 17.3415 
 
 Surface and Volume Properties
  Accessible surface: 615.361  Positive charged surface: 360.782  Negative charged surface: 254.579  Volume: 342.5
  Hydrophobic surface: 364.833  Hydrophilic surface: 250.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs02850708
PUBCHEM-ZINC02013691