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PUBCHEM-ZINC03107030

 MMsINC code: MMs02994962
Type: Neutral
Formula: C10H9BrNS2+
SMILES:   BrC1C[n+]2c3c(sc2SC1)cccc3
InChI:   InChI=1/C10H9BrNS2/c11-7-5-12-8-3-1-2-4-9(8)14-10(12)13-6-7/h1-4,7H,5-6H2/q+1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.225 g/mol  logS: -4.80512  SlogP: 3.7443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037328  Sterimol/B1: 2.82071  Sterimol/B2: 3.03121  Sterimol/B3: 3.0731
  Sterimol/B4: 6.04045  Sterimol/L: 12.321 
 
 Surface and Volume Properties
  Accessible surface: 417.698  Positive charged surface: 169.306  Negative charged surface: 248.393  Volume: 216.5
  Hydrophobic surface: 272.17  Hydrophilic surface: 145.528
 
 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.