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ENAMINE-ZINC05234956

 MMsINC code: MMs01601148
Type: Ionized
Formula: C16H16NO4S-
SMILES:   S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1ccc(cc1)C(C)C
InChI:   InChI=1/C16H17NO4S/c1-11(2)12-7-9-13(10-8-12)22(20,21)17-15-6-4-3-5-14(15)16(18)19/h3-11,17H,1-2H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -4.78093  SlogP: 1.9743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239025  Sterimol/B1: 3.3986  Sterimol/B2: 5.23437  Sterimol/B3: 5.54384
  Sterimol/B4: 5.76646  Sterimol/L: 12.5614 
 
 Surface and Volume Properties
  Accessible surface: 510.755  Positive charged surface: 265.378  Negative charged surface: 245.377  Volume: 289.75
  Hydrophobic surface: 338.147  Hydrophilic surface: 172.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01601147
ENAMINE-ZINC05234956