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PUBCHEM-ZINC02755197

 MMsINC code: MMs02917509
Type: Ionized
Formula: C10H12NO3S-
SMILES:   s1c(C)c(CC)c(C(=O)[O-])c1NC(=O)C
InChI:   InChI=1/C10H13NO3S/c1-4-7-5(2)15-9(11-6(3)12)8(7)10(13)14/h4H2,1-3H3,(H,11,12)(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -2.77827  SlogP: 0.94079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049986  Sterimol/B1: 2.20033  Sterimol/B2: 3.45234  Sterimol/B3: 3.52037
  Sterimol/B4: 6.10837  Sterimol/L: 12.6968 
 
 Surface and Volume Properties
  Accessible surface: 416.632  Positive charged surface: 234.725  Negative charged surface: 181.907  Volume: 202.75
  Hydrophobic surface: 280.455  Hydrophilic surface: 136.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02917508
PUBCHEM-ZINC02755197