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CHEMBRIDGE-ZINC04758677

 MMsINC code: MMs00786028
Type: Ionized
Formula: C14H9BrN3O3S-
SMILES:   Brc1cc(cnc1)C(=O)NC(=S)Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C14H10BrN3O3S/c15-9-5-8(6-16-7-9)12(19)18-14(22)17-11-4-2-1-3-10(11)13(20)21/h1-7H,(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)=43.5522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.214 g/mol  logS: -4.88046  SlogP: 1.3344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163251  Sterimol/B1: 3.06158  Sterimol/B2: 3.38994  Sterimol/B3: 5.01065
  Sterimol/B4: 5.55771  Sterimol/L: 17.4003 
 
 Surface and Volume Properties
  Accessible surface: 546.27  Positive charged surface: 221.287  Negative charged surface: 324.983  Volume: 287.625
  Hydrophobic surface: 348.427  Hydrophilic surface: 197.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs00786027
CHEMBRIDGE-ZINC04758677