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CHEMBRIDGE-ZINC04622115

 MMsINC code: MMs00773649
Type: Neutral
Formula: C16H13BrN2O3S
SMILES:   Brc1cc(C(O)=O)c(NC(=S)NC(=O)c2ccccc2C)cc1
InChI:   InChI=1/C16H13BrN2O3S/c1-9-4-2-3-5-11(9)14(20)19-16(23)18-13-7-6-10(17)8-12(13)15(21)22/h2-8H,1H3,(H,21,22)(H2,18,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.261 g/mol  logS: -6.35207  SlogP: 3.58252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299713  Sterimol/B1: 2.10535  Sterimol/B2: 2.35283  Sterimol/B3: 3.74019
  Sterimol/B4: 7.06071  Sterimol/L: 17.4734 
 
 Surface and Volume Properties
  Accessible surface: 570.966  Positive charged surface: 262.685  Negative charged surface: 308.281  Volume: 308.625
  Hydrophobic surface: 399.453  Hydrophilic surface: 171.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00773650
CHEMBRIDGE-ZINC04622115