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PUBCHEM-ZINC05932347

 MMsINC code: MMs03450400
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)=41.745 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: 0.0364714  Sterimol/B1: 2.82086  Sterimol/B2: 2.97217  Sterimol/B3: 4.50056
  Sterimol/B4: 6.17402  Sterimol/L: 19.2151 
 
 Surface and Volume Properties
  Accessible surface: 614.596  Positive charged surface: 238.24  Negative charged surface: 376.356  Volume: 326.375
  Hydrophobic surface: 436.966  Hydrophilic surface: 177.63
 
 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:


MMs03450399
PUBCHEM-ZINC05932347