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ASINEX-ZINC00303254

 MMsINC code: MMs00114385
Type: Ionized
Formula: C9H10NO3S-
SMILES:   s1c(C)c(C)c(C(=O)[O-])c1NC(=O)C
InChI:   InChI=1/C9H11NO3S/c1-4-5(2)14-8(10-6(3)11)7(4)9(12)13/h1-3H3,(H,10,11)(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.249 g/mol  logS: -2.26305  SlogP: 0.68684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240124  Sterimol/B1: 2.37765  Sterimol/B2: 2.41358  Sterimol/B3: 3.73056
  Sterimol/B4: 5.71459  Sterimol/L: 11.8906 
 
 Surface and Volume Properties
  Accessible surface: 392.538  Positive charged surface: 204.589  Negative charged surface: 187.95  Volume: 189
  Hydrophobic surface: 271.289  Hydrophilic surface: 121.249
 
 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:


MMs00114384
ASINEX-ZINC00303254