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IBS-ZINC01870855

 MMsINC code: MMs01779310
Type: Neutral
Formula: C18H19NO5S2
SMILES:   S1\C(=C\c2ccc(cc2)C(OC)=O)\C(=O)N(CCCCCC(O)=O)C1=S
InChI:   InChI=1/C18H19NO5S2/c1-24-17(23)13-8-6-12(7-9-13)11-14-16(22)19(18(25)26-14)10-4-2-3-5-15(20)21/h6-9,11H,2-5,10H2,1H3,(H,20,21)/b14-11+

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Potential Energy
Epot(MMFF94)=60.4791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.484 g/mol  logS: -5.10275  SlogP: 3.3194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576053  Sterimol/B1: 2.2691  Sterimol/B2: 3.52227  Sterimol/B3: 3.95813
  Sterimol/B4: 10.1703  Sterimol/L: 17.9574 
 
 Surface and Volume Properties
  Accessible surface: 661.708  Positive charged surface: 388.639  Negative charged surface: 273.069  Volume: 350.25
  Hydrophobic surface: 394.773  Hydrophilic surface: 266.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01779311
IBS-ZINC01870855