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CHEMBRIDGE-ZINC02830842

 MMsINC code: MMs00721944
Type: Ionized
Formula: C17H12BrN2O3S-
SMILES:   Brc1cc(C(=O)[O-])c(NC(=S)NC(=O)\C=C\c2ccccc2)cc1
InChI:   InChI=1/C17H13BrN2O3S/c18-12-7-8-14(13(10-12)16(22)23)19-17(24)20-15(21)9-6-11-4-2-1-3-5-11/h1-10H,(H,22,23)(H2,19,20,21,24)/p-1/b9-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.264 g/mol  logS: -6.64442  SlogP: 2.339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109598  Sterimol/B1: 2.73419  Sterimol/B2: 2.91613  Sterimol/B3: 4.12781
  Sterimol/B4: 6.53579  Sterimol/L: 20.0102 
 
 Surface and Volume Properties
  Accessible surface: 618.39  Positive charged surface: 232.554  Negative charged surface: 385.836  Volume: 325.875
  Hydrophobic surface: 429.351  Hydrophilic surface: 189.039
 
 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:


MMs00721943
CHEMBRIDGE-ZINC02830842