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PUBCHEM-ZINC03749150

 MMsINC code: MMs03069568
Type: Ionized
Formula: C13H8BrN2O2S-
SMILES:   Brc1ccc(cc1C)C=1n2cc(nc2SC=1)C(=O)[O-]
InChI:   InChI=1/C13H9BrN2O2S/c1-7-4-8(2-3-9(7)14)11-6-19-13-15-10(12(17)18)5-16(11)13/h2-6H,1H3,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.189 g/mol  logS: -4.79903  SlogP: 2.08721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862282  Sterimol/B1: 2.29914  Sterimol/B2: 4.26745  Sterimol/B3: 4.71896
  Sterimol/B4: 5.02538  Sterimol/L: 14.5202 
 
 Surface and Volume Properties
  Accessible surface: 486.239  Positive charged surface: 158.917  Negative charged surface: 327.322  Volume: 254
  Hydrophobic surface: 346.372  Hydrophilic surface: 139.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03069567
PUBCHEM-ZINC03749150