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PUBCHEM-ZINC02030255

 MMsINC code: MMs02858818
Type: Ionized
Formula: C10H12NO3S-
SMILES:   s1cccc1C(NC(=O)CC)CC(=O)[O-]
InChI:   InChI=1/C10H13NO3S/c1-2-9(12)11-7(6-10(13)14)8-4-3-5-15-8/h3-5,7H,2,6H2,1H3,(H,11,12)(H,13,14)/p-1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-7.54834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -1.68502  SlogP: 0.5509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138295  Sterimol/B1: 2.99908  Sterimol/B2: 3.32644  Sterimol/B3: 3.8709
  Sterimol/B4: 7.50861  Sterimol/L: 11.3854 
 
 Surface and Volume Properties
  Accessible surface: 431.747  Positive charged surface: 229.155  Negative charged surface: 202.592  Volume: 205.375
  Hydrophobic surface: 295.706  Hydrophilic surface: 136.041
 
 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:


MMs02858817
PUBCHEM-ZINC02030255