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CHEMSTAR-ZINC01181316

 MMsINC code: MMs01077554
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5365 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: 0.125012  Sterimol/B1: 2.6749  Sterimol/B2: 3.53809  Sterimol/B3: 4.34683
  Sterimol/B4: 8.78627  Sterimol/L: 17.1976 
 
 Surface and Volume Properties
  Accessible surface: 655.933  Positive charged surface: 316.479  Negative charged surface: 339.453  Volume: 376.125
  Hydrophobic surface: 488.835  Hydrophilic surface: 167.098
 
 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:


MMs01077553
CHEMSTAR-ZINC01181316