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CHEMDIV-ZINC00082589

 MMsINC code: MMs00831375
Type: Neutral
Formula: C10H11NO5S
SMILES:   s1ccc(NC(=O)CCC(O)=O)c1C(OC)=O
InChI:   InChI=1/C10H11NO5S/c1-16-10(15)9-6(4-5-17-9)11-7(12)2-3-8(13)14/h4-5H,2-3H2,1H3,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=29.0902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.266 g/mol  logS: -1.53505  SlogP: 1.338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145599  Sterimol/B1: 2.03255  Sterimol/B2: 2.36172  Sterimol/B3: 2.49756
  Sterimol/B4: 7.78505  Sterimol/L: 15.375 
 
 Surface and Volume Properties
  Accessible surface: 460.428  Positive charged surface: 279.045  Negative charged surface: 181.383  Volume: 215.375
  Hydrophobic surface: 293.962  Hydrophilic surface: 166.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00831376
CHEMDIV-ZINC00082589