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ASINEX-ZINC00241667

 MMsINC code: MMs00097376
Type: Neutral
Formula: C11H14BrNO3S
SMILES:   Brc1cc(S(=O)(=O)N2CCCC2)ccc1OC
InChI:   InChI=1/C11H14BrNO3S/c1-16-11-5-4-9(8-10(11)12)17(14,15)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.207 g/mol  logS: -2.99159  SlogP: 2.2422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13656  Sterimol/B1: 2.81148  Sterimol/B2: 3.04295  Sterimol/B3: 5.27046
  Sterimol/B4: 6.08398  Sterimol/L: 13.6881 
 
 Surface and Volume Properties
  Accessible surface: 481.94  Positive charged surface: 281.868  Negative charged surface: 200.072  Volume: 248
  Hydrophobic surface: 421.282  Hydrophilic surface: 60.658
 
 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.