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IBS-ZINC00496146

MMsINC code: MMs01739991

Type: Neutral
Formula: C11H11BrNS2+
SMILES:   BrCC1([n+]2c3c(sc2SC1)cccc3)C
InChI:   InChI=1/C11H11BrNS2/c1-11(6-12)7-14-10-13(11)8-4-2-3-5-9(8)15-10/h2-5H,6-7H2,1H3/q+1/t11-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.4451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.252 g/mol  logS: -5.13233  SlogP: 3.7161  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129165  Sterimol/B1: 2.36699  Sterimol/B2: 3.3044  Sterimol/B3: 4.87679
  Sterimol/B4: 5.89878  Sterimol/L: 11.6152 
 
 Surface and Volume Properties
  Accessible surface: 421.854  Positive charged surface: 170.253  Negative charged surface: 251.601  Volume: 234.25
  Hydrophobic surface: 270.308  Hydrophilic surface: 151.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.