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PUBCHEM-ZINC01181157

 MMsINC code: MMs02784155
Type: Ionized
Formula: C23H33N2O4S2-
SMILES:   S(=O)(=O)(NCCc1ccc(S(=O)([O-])=[NH])cc1)c1c(cc(cc1C(C)C)C(C)
C)C(C)C
InChI:   InChI=1/C23H33N2O4S2/c1-15(2)19-13-21(16(3)4)23(22(14-19)17(5)6)31(28,29)25-12-11-18-7-9-20(10-8-18)30(24,26)27/h7-10,13-17,25H,11-12H2,1-6H3,(H-,24,26,27)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.659 g/mol  logS: -7.18941  SlogP: 4.54937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237651  Sterimol/B1: 2.57665  Sterimol/B2: 3.77674  Sterimol/B3: 6.59986
  Sterimol/B4: 8.49091  Sterimol/L: 17.7978 
 
 Surface and Volume Properties
  Accessible surface: 749.768  Positive charged surface: 430.004  Negative charged surface: 319.764  Volume: 447.25
  Hydrophobic surface: 483.366  Hydrophilic surface: 266.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02784154
PUBCHEM-ZINC01181157