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ASINEX-ZINC00122813

 MMsINC code: MMs00078628
Type: Ionized
Formula: C9H6BrN2O2S-
SMILES:   Brc1cc2[nH]c(SCC(=O)[O-])nc2cc1
InChI:   InChI=1/C9H7BrN2O2S/c10-5-1-2-6-7(3-5)12-9(11-6)15-4-8(13)14/h1-3H,4H2,(H,11,12)(H,13,14)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.129 g/mol  logS: -4.7744  SlogP: 1.1674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019421  Sterimol/B1: 2.91951  Sterimol/B2: 2.95175  Sterimol/B3: 2.95368
  Sterimol/B4: 4.9468  Sterimol/L: 14.8516 
 
 Surface and Volume Properties
  Accessible surface: 433.175  Positive charged surface: 157.72  Negative charged surface: 275.455  Volume: 206.5
  Hydrophobic surface: 252.789  Hydrophilic surface: 180.386
 
 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:


MMs00078627
ASINEX-ZINC00122813