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MAYBRIDGE-ZINC00115870

 MMsINC code: MMs02134241
Type: Ionized
Formula: C10H8NO5S-
SMILES:   s1ccc(C(OC)=O)c1NC(=O)\C=C\C(=O)[O-]
InChI:   InChI=1/C10H9NO5S/c1-16-10(15)6-4-5-17-9(6)11-7(12)2-3-8(13)14/h2-5H,1H3,(H,11,12)(H,13,14)/p-1/b3-2+

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Potential Energy
Epot(MMFF94)=12.4022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.242 g/mol  logS: -2.69582  SlogP: -0.2207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00604112  Sterimol/B1: 1.969  Sterimol/B2: 2.38529  Sterimol/B3: 2.38599
  Sterimol/B4: 7.86676  Sterimol/L: 14.5085 
 
 Surface and Volume Properties
  Accessible surface: 449.947  Positive charged surface: 218.992  Negative charged surface: 230.955  Volume: 210.625
  Hydrophobic surface: 266.121  Hydrophilic surface: 183.826
 
 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:


MMs02134240
MAYBRIDGE-ZINC00115870