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CHEMBRIDGE-ZINC02998221

 MMsINC code: MMs00748756
Type: Ionized
Formula: C15H10BrN2O3S-
SMILES:   Brc1ccc(cc1)C(=O)NC(=S)Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C15H11BrN2O3S/c16-10-7-5-9(6-8-10)13(19)18-15(22)17-12-4-2-1-3-11(12)14(20)21/h1-8H,(H,20,21)(H2,17,18,19,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.226 g/mol  logS: -6.1386  SlogP: 1.9394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110519  Sterimol/B1: 2.50928  Sterimol/B2: 2.96579  Sterimol/B3: 4.95385
  Sterimol/B4: 5.66462  Sterimol/L: 17.2898 
 
 Surface and Volume Properties
  Accessible surface: 548.464  Positive charged surface: 200.259  Negative charged surface: 348.205  Volume: 294.625
  Hydrophobic surface: 371.1  Hydrophilic surface: 177.364
 
 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:


MMs00748755
CHEMBRIDGE-ZINC02998221