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CHEMDIV-ZINC01061234

 MMsINC code: MMs00861992
Type: Neutral
Formula: C16H11BrN2O3S2
SMILES:   Brc1sc(S(=O)(=O)Nc2ccc(cc2)C(=O)c2ccncc2)cc1
InChI:   InChI=1/C16H11BrN2O3S2/c17-14-5-6-15(23-14)24(21,22)19-13-3-1-11(2-4-13)16(20)12-7-9-18-10-8-12/h1-10,19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.311 g/mol  logS: -5.22805  SlogP: 3.9374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133185  Sterimol/B1: 2.42943  Sterimol/B2: 4.29552  Sterimol/B3: 5.79191
  Sterimol/B4: 5.91162  Sterimol/L: 16.0619 
 
 Surface and Volume Properties
  Accessible surface: 583.524  Positive charged surface: 256.051  Negative charged surface: 327.473  Volume: 318.375
  Hydrophobic surface: 450.672  Hydrophilic surface: 132.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.