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CHEMBRIDGE-ZINC04622115

 MMsINC code: MMs00773650
Type: Ionized
Formula: C16H12BrN2O3S-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.253 g/mol  logS: -6.61252  SlogP: 2.24782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297918  Sterimol/B1: 2.23611  Sterimol/B2: 3.08926  Sterimol/B3: 4.36763
  Sterimol/B4: 7.0894  Sterimol/L: 17.4595 
 
 Surface and Volume Properties
  Accessible surface: 580.405  Positive charged surface: 225.715  Negative charged surface: 354.69  Volume: 312.375
  Hydrophobic surface: 410.078  Hydrophilic surface: 170.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00773649
CHEMBRIDGE-ZINC04622115