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PUBCHEM-ZINC00187614

 MMsINC code: MMs02637689
Type: Ionized
Formula: C8H8NO3S-
SMILES:   s1cccc1C(=O)NC(C(=O)[O-])C
InChI:   InChI=1/C8H9NO3S/c1-5(8(11)12)9-7(10)6-3-2-4-13-6/h2-5H,1H3,(H,9,10)(H,11,12)/p-1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=23.3189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.222 g/mol  logS: -1.92118  SlogP: -0.3837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533519  Sterimol/B1: 2.42906  Sterimol/B2: 2.80099  Sterimol/B3: 3.58983
  Sterimol/B4: 4.96979  Sterimol/L: 12.4341 
 
 Surface and Volume Properties
  Accessible surface: 378.659  Positive charged surface: 162.902  Negative charged surface: 215.757  Volume: 170.125
  Hydrophobic surface: 238.169  Hydrophilic surface: 140.49
 
 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:


MMs02637688
PUBCHEM-ZINC00187614