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CHEMDIV-ZINC02862011

 MMsINC code: MMs00888425
Type: Ionized
Formula: C12H14NO5S-
SMILES:   S(=O)(=O)(N1CCCC1C(=O)[O-])c1cc(OC)ccc1
InChI:   InChI=1/C12H15NO5S/c1-18-9-4-2-5-10(8-9)19(16,17)13-7-3-6-11(13)12(14)15/h2,4-5,8,11H,3,6-7H2,1H3,(H,14,15)/p-1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.312 g/mol  logS: -2.15749  SlogP: -0.4018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150247  Sterimol/B1: 3.2834  Sterimol/B2: 3.32392  Sterimol/B3: 5.09883
  Sterimol/B4: 5.60891  Sterimol/L: 13.2802 
 
 Surface and Volume Properties
  Accessible surface: 464.344  Positive charged surface: 272.167  Negative charged surface: 192.177  Volume: 243.875
  Hydrophobic surface: 322.866  Hydrophilic surface: 141.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00888424
CHEMDIV-ZINC02862011