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PUBCHEM-ZINC02030258

 MMsINC code: MMs02858820
Type: Ionized
Formula: C10H12NO3S-
SMILES:   s1cccc1CC(NC(=O)CC)C(=O)[O-]
InChI:   InChI=1/C10H13NO3S/c1-2-9(12)11-8(10(13)14)6-7-4-3-5-15-7/h3-5,8H,2,6H2,1H3,(H,11,12)(H,13,14)/p-1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=21.7941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -1.86457  SlogP: -0.06473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153071  Sterimol/B1: 2.79386  Sterimol/B2: 4.10395  Sterimol/B3: 4.11671
  Sterimol/B4: 6.78512  Sterimol/L: 10.4701 
 
 Surface and Volume Properties
  Accessible surface: 421.528  Positive charged surface: 227.73  Negative charged surface: 193.798  Volume: 207.625
  Hydrophobic surface: 286.773  Hydrophilic surface: 134.755
 
 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:


MMs02858819
PUBCHEM-ZINC02030258