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CHEMSTAR-ZINC01181317

 MMsINC code: MMs01077556
Type: Ionized
Formula: C21H19N2O3S2-
SMILES:   S(C(C(=O)NCc1ccc(S(=O)([O-])=[NH])cc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H20N2O3S2/c22-28(25,26)19-13-11-16(12-14-19)15-23-21(24)20(17-7-3-1-4-8-17)27-18-9-5-2-6-10-18/h1-14,20H,15H2,(H3,22,23,24,25,26)/p-1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -6.36565  SlogP: 4.1699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119407  Sterimol/B1: 2.6242  Sterimol/B2: 3.11125  Sterimol/B3: 6.05815
  Sterimol/B4: 9.35148  Sterimol/L: 18.0105 
 
 Surface and Volume Properties
  Accessible surface: 684.27  Positive charged surface: 332.811  Negative charged surface: 351.459  Volume: 376.75
  Hydrophobic surface: 512.858  Hydrophilic surface: 171.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01077555
CHEMSTAR-ZINC01181317