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OTAVA-ZINC05234955

 MMsINC code: MMs02589794
Type: Ionized
Formula: C16H16NO4S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1ccc(cc1)C(C)C
InChI:   InChI=1/C16H17NO4S/c1-11(2)12-5-9-15(10-6-12)22(20,21)17-14-7-3-13(4-8-14)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)=36.3025 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: 0.171346  Sterimol/B1: 3.49967  Sterimol/B2: 4.28161  Sterimol/B3: 5.56169
  Sterimol/B4: 6.32155  Sterimol/L: 13.1553 
 
 Surface and Volume Properties
  Accessible surface: 530.091  Positive charged surface: 276.139  Negative charged surface: 253.952  Volume: 290.875
  Hydrophobic surface: 316.076  Hydrophilic surface: 214.015
 
 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:


MMs02589793
OTAVA-ZINC05234955