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PUBCHEM-ZINC02980122

 MMsINC code: MMs02972866
Type: Ionized
Formula: C23H21N2O5S-
SMILES:   S(=O)(=O)(N(CC(=O)Nc1ccccc1C(=O)[O-])c1cc(C)c(cc1)C)c1ccccc1
InChI:   InChI=1/C23H22N2O5S/c1-16-12-13-18(14-17(16)2)25(31(29,30)19-8-4-3-5-9-19)15-22(26)24-21-11-7-6-10-20(21)23(27)28/h3-14H,15H2,1-2H3,(H,24,26)(H,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.496 g/mol  logS: -6.29642  SlogP: 2.50094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104956  Sterimol/B1: 2.78146  Sterimol/B2: 3.66898  Sterimol/B3: 6.30769
  Sterimol/B4: 8.97262  Sterimol/L: 17.4821 
 
 Surface and Volume Properties
  Accessible surface: 679.452  Positive charged surface: 346.96  Negative charged surface: 332.491  Volume: 404
  Hydrophobic surface: 527.629  Hydrophilic surface: 151.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02972865
PUBCHEM-ZINC02980122