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PUBCHEM-ZINC02013688

 MMsINC code: MMs02850704
Type: Neutral
Formula: C18H19NO8S
SMILES:   S(Cc1c(O)c2c(cc1OC)C(=O)C(OC)=CC2=O)CC(NC(=O)C)C(O)=O
InChI:   InChI=1/C18H19NO8S/c1-8(20)19-11(18(24)25)7-28-6-10-13(26-2)4-9-15(17(10)23)12(21)5-14(27-3)16(9)22/h4-5,11,23H,6-7H2,1-3H3,(H,19,20)(H,24,25)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.415 g/mol  logS: -3.56541  SlogP: 1.399  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0691272  Sterimol/B1: 1.969  Sterimol/B2: 2.42535  Sterimol/B3: 5.2554
  Sterimol/B4: 9.80159  Sterimol/L: 18.4948 
 
 Surface and Volume Properties
  Accessible surface: 664.861  Positive charged surface: 441.114  Negative charged surface: 223.747  Volume: 348.875
  Hydrophobic surface: 390.482  Hydrophilic surface: 274.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs02850705
PUBCHEM-ZINC02013688