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APOLLO-ZINC00153532

MMsINC code: MMs00044042

Type: Neutral
Formula: C8H6BrNO2S
SMILES:   Brc1ccc(S(=O)(=O)CC#N)cc1
InChI:   InChI=1/C8H6BrNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=20.9049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.111 g/mol  logS: -2.99333  SlogP: 1.74638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924795  Sterimol/B1: 2.42043  Sterimol/B2: 3.07066  Sterimol/B3: 3.11464
  Sterimol/B4: 4.81618  Sterimol/L: 13.7793 
 
 Surface and Volume Properties
  Accessible surface: 394.175  Positive charged surface: 136.998  Negative charged surface: 257.177  Volume: 185.5
  Hydrophobic surface: 255.634  Hydrophilic surface: 138.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.