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PUBCHEM-ZINC05133573

 MMsINC code: MMs03208493
Type: Neutral
Formula: C16H17NO4S2
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.447 g/mol  logS: -4.67191  SlogP: 3.52434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336551  Sterimol/B1: 2.22742  Sterimol/B2: 3.6346  Sterimol/B3: 7.01045
  Sterimol/B4: 7.49322  Sterimol/L: 12.8451 
 
 Surface and Volume Properties
  Accessible surface: 557.374  Positive charged surface: 279.342  Negative charged surface: 278.032  Volume: 305.625
  Hydrophobic surface: 345.319  Hydrophilic surface: 212.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03208494
PUBCHEM-ZINC05133573