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BACHEM-ZINC01702612

 MMsINC code: MMs00482534
Type: Ionized
Formula: C7H8NO3S-
SMILES:   s1cccc1C(O)C(N)C(=O)[O-]
InChI:   InChI=1/C7H9NO3S/c8-5(7(10)11)6(9)4-2-1-3-12-4/h1-3,5-6,9H,8H2,(H,10,11)/p-1/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=36.1228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.211 g/mol  logS: -0.91022  SlogP: -1.0458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129136  Sterimol/B1: 2.95176  Sterimol/B2: 3.10487  Sterimol/B3: 3.60142
  Sterimol/B4: 4.13564  Sterimol/L: 10.7407 
 
 Surface and Volume Properties
  Accessible surface: 338.838  Positive charged surface: 147.559  Negative charged surface: 191.28  Volume: 157
  Hydrophobic surface: 189.354  Hydrophilic surface: 149.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00482533
BACHEM-ZINC01702612