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CHEMBRIDGE-ZINC00610422

 MMsINC code: MMs00633289
Type: Neutral
Formula: C11H10BrClN4S
SMILES:   Brc1cc(Cl)c(NC(=S)Nc2nn(cc2)C)cc1
InChI:   InChI=1/C11H10BrClN4S/c1-17-5-4-10(16-17)15-11(18)14-9-3-2-7(12)6-8(9)13/h2-6H,1H3,(H2,14,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.652 g/mol  logS: -4.93468  SlogP: 4.0041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292514  Sterimol/B1: 2.42328  Sterimol/B2: 2.82171  Sterimol/B3: 3.28857
  Sterimol/B4: 6.45525  Sterimol/L: 15.5173 
 
 Surface and Volume Properties
  Accessible surface: 515.169  Positive charged surface: 235.753  Negative charged surface: 279.416  Volume: 261
  Hydrophobic surface: 396.798  Hydrophilic surface: 118.371
 
 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.