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ASINEX-ZINC04013001

 MMsINC code: MMs00296284
Type: Neutral
Formula: C10H11BrO3S
SMILES:   Brc1ccc(OC2CCS(=O)(=O)C2)cc1
InChI:   InChI=1/C10H11BrO3S/c11-8-1-3-9(4-2-8)14-10-5-6-15(12,13)7-10/h1-4,10H,5-7H2/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.165 g/mol  logS: -2.98743  SlogP: 2.015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894386  Sterimol/B1: 2.81533  Sterimol/B2: 3.31508  Sterimol/B3: 3.9751
  Sterimol/B4: 4.60664  Sterimol/L: 13.6318 
 
 Surface and Volume Properties
  Accessible surface: 440.75  Positive charged surface: 184.606  Negative charged surface: 256.144  Volume: 215.625
  Hydrophobic surface: 358.562  Hydrophilic surface: 82.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.