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PUBCHEM-ZINC05133573

 MMsINC code: MMs03208494
Type: Ionized
Formula: C16H16NO4S2-
SMILES:   S(C)c1cc(NS(=O)(=O)c2cc(cc(C)c2C)C(=O)[O-])ccc1
InChI:   InChI=1/C16H17NO4S2/c1-10-7-12(16(18)19)8-15(11(10)2)23(20,21)17-13-5-4-6-14(9-13)22-3/h4-9,17H,1-3H3,(H,18,19)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.439 g/mol  logS: -4.93236  SlogP: 2.18964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.449186  Sterimol/B1: 2.22858  Sterimol/B2: 5.20072  Sterimol/B3: 5.60861
  Sterimol/B4: 7.44836  Sterimol/L: 11.7749 
 
 Surface and Volume Properties
  Accessible surface: 557.954  Positive charged surface: 255.715  Negative charged surface: 302.239  Volume: 306.25
  Hydrophobic surface: 351.391  Hydrophilic surface: 206.563
 
 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:


MMs03208493
PUBCHEM-ZINC05133573