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IBS-ZINC05487112

 MMsINC code: MMs01953096
Type: Neutral
Formula: C13H11NO6S2
SMILES:   S1\C(=C/c2oc(cc2)C)\C(=O)N(C(CC(O)=O)C(O)=O)C1=S
InChI:   InChI=1/C13H11NO6S2/c1-6-2-3-7(20-6)4-9-11(17)14(13(21)22-9)8(12(18)19)5-10(15)16/h2-4,8H,5H2,1H3,(H,15,16)(H,18,19)/b9-4-/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=45.3272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.364 g/mol  logS: -4.17651  SlogP: 1.71712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114485  Sterimol/B1: 3.1221  Sterimol/B2: 3.33235  Sterimol/B3: 4.56552
  Sterimol/B4: 5.4511  Sterimol/L: 14.4882 
 
 Surface and Volume Properties
  Accessible surface: 525.68  Positive charged surface: 251.528  Negative charged surface: 274.152  Volume: 271.75
  Hydrophobic surface: 251.692  Hydrophilic surface: 273.988
 
 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


MMs01953097
IBS-ZINC05487112