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IBS-ZINC06758731

 MMsINC code: MMs01968916
Type: Ionized
Formula: C12H12NO5S-
SMILES:   s1c2c(CCC2)c(C(=O)[O-])c1NC(=O)C(OCC)=O
InChI:   InChI=1/C12H13NO5S/c1-2-18-12(17)9(14)13-10-8(11(15)16)6-4-3-5-7(6)19-10/h2-5H2,1H3,(H,13,14)(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=47.6892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.296 g/mol  logS: -3.0908  SlogP: 0.10184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047091  Sterimol/B1: 2.44594  Sterimol/B2: 3.92732  Sterimol/B3: 4.5878
  Sterimol/B4: 5.37763  Sterimol/L: 15.2119 
 
 Surface and Volume Properties
  Accessible surface: 487.878  Positive charged surface: 290.049  Negative charged surface: 197.829  Volume: 237.25
  Hydrophobic surface: 300.269  Hydrophilic surface: 187.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01968915
IBS-ZINC06758731