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CHEMDIV-ZINC00187620

 MMsINC code: MMs00836908
Type: Ionized
Formula: C10H12NO3S-
SMILES:   s1cccc1C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C10H13NO3S/c1-6(2)8(10(13)14)11-9(12)7-4-3-5-15-7/h3-6,8H,1-2H3,(H,11,12)(H,13,14)/p-1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -2.32472  SlogP: 0.2524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114887  Sterimol/B1: 2.31742  Sterimol/B2: 4.00437  Sterimol/B3: 4.01337
  Sterimol/B4: 5.25896  Sterimol/L: 12.8048 
 
 Surface and Volume Properties
  Accessible surface: 425.273  Positive charged surface: 203.323  Negative charged surface: 221.95  Volume: 206.5
  Hydrophobic surface: 283.511  Hydrophilic surface: 141.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00836907
CHEMDIV-ZINC00187620