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KEYORGANICS-ZINC01389744

 MMsINC code: MMs02098758
Type: Ionized
Formula: C7H6NO3S-
SMILES:   s1ccc(C(=O)[O-])c1NC(=O)C
InChI:   InChI=1/C7H7NO3S/c1-4(9)8-6-5(7(10)11)2-3-12-6/h2-3H,1H3,(H,8,9)(H,10,11)/p-1

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Potential Energy
Epot(MMFF94)=6.85004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.195 g/mol  logS: -1.78919  SlogP: 0.07  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0145541  Sterimol/B1: 2.36877  Sterimol/B2: 2.38805  Sterimol/B3: 4.19652
  Sterimol/B4: 4.48383  Sterimol/L: 10.826 
 
 Surface and Volume Properties
  Accessible surface: 342.856  Positive charged surface: 149.456  Negative charged surface: 193.4  Volume: 153.375
  Hydrophobic surface: 213.037  Hydrophilic surface: 129.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02098757
KEYORGANICS-ZINC01389744