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CHEMBLOCK-ZINC00053085

 MMsINC code: MMs00490130
Type: Neutral
Formula: C9H9BrN2S
SMILES:   Brc1c2nc(S)[nH]c2cc(C)c1C
InChI:   InChI=1/C9H9BrN2S/c1-4-3-6-8(7(10)5(4)2)12-9(13)11-6/h3H,1-2H3,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.155 g/mol  logS: -5.14908  SlogP: 3.23094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0303642  Sterimol/B1: 2.43576  Sterimol/B2: 2.52818  Sterimol/B3: 2.58456
  Sterimol/B4: 7.00268  Sterimol/L: 12.019 
 
 Surface and Volume Properties
  Accessible surface: 405.151  Positive charged surface: 178.738  Negative charged surface: 226.413  Volume: 194.5
  Hydrophobic surface: 292.388  Hydrophilic surface: 112.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.