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IBS-ZINC05346910

 MMsINC code: MMs01942231
Type: Neutral
Formula: C15H15NO5S2
SMILES:   S1\C(=C/c2cc(O)c(O)cc2)\C(=O)N(C(C(C)C)C(O)=O)C1=S
InChI:   InChI=1/C15H15NO5S2/c1-7(2)12(14(20)21)16-13(19)11(23-15(16)22)6-8-3-4-9(17)10(18)5-8/h3-7,12,17-18H,1-2H3,(H,20,21)/b11-6+/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.419 g/mol  logS: -4.24064  SlogP: 2.4082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11498  Sterimol/B1: 2.81604  Sterimol/B2: 3.95406  Sterimol/B3: 3.96653
  Sterimol/B4: 6.75572  Sterimol/L: 13.5443 
 
 Surface and Volume Properties
  Accessible surface: 536.765  Positive charged surface: 276.684  Negative charged surface: 260.082  Volume: 297.125
  Hydrophobic surface: 225.854  Hydrophilic surface: 310.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01942232
IBS-ZINC05346910