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ASINEX-ZINC00142790

 MMsINC code: MMs00081882
Type: Ionized
Formula: C15H16NO4S-
SMILES:   S(=O)(=O)(NC(C(C)C)C(=O)[O-])c1cc2c(cc1)cccc2
InChI:   InChI=1/C15H17NO4S/c1-10(2)14(15(17)18)16-21(19,20)13-8-7-11-5-3-4-6-12(11)9-13/h3-10,14,16H,1-2H3,(H,17,18)/p-1/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.362 g/mol  logS: -4.08778  SlogP: 0.8926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144667  Sterimol/B1: 2.64328  Sterimol/B2: 3.07959  Sterimol/B3: 5.46364
  Sterimol/B4: 6.50127  Sterimol/L: 14.3246 
 
 Surface and Volume Properties
  Accessible surface: 504.336  Positive charged surface: 250.436  Negative charged surface: 245.197  Volume: 275
  Hydrophobic surface: 346.162  Hydrophilic surface: 158.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00081881
ASINEX-ZINC00142790