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IFLAB-ZINC00613843

 MMsINC code: MMs01979346
Type: Ionized
Formula: C12H14NO3S-
SMILES:   s1cccc1C(=O)NC1(CCCCC1)C(=O)[O-]
InChI:   InChI=1/C12H15NO3S/c14-10(9-5-4-8-17-9)13-12(11(15)16)6-2-1-3-7-12/h4-5,8H,1-3,6-7H2,(H,13,14)(H,15,16)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.314 g/mol  logS: -3.06511  SlogP: 0.9307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182977  Sterimol/B1: 3.60691  Sterimol/B2: 3.82303  Sterimol/B3: 4.27738
  Sterimol/B4: 5.23237  Sterimol/L: 12.6864 
 
 Surface and Volume Properties
  Accessible surface: 443.872  Positive charged surface: 229.262  Negative charged surface: 214.61  Volume: 231
  Hydrophobic surface: 348.127  Hydrophilic surface: 95.745
 
 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:


MMs01979345
IFLAB-ZINC00613843