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NCID-ZINC00641746

 MMsINC code: MMs02217760
Type: Neutral
Formula: C13H10Br2N2S
SMILES:   Brc1ccc(NC(=S)Nc2ccc(Br)cc2)cc1
InChI:   InChI=1/C13H10Br2N2S/c14-9-1-5-11(6-2-9)16-13(18)17-12-7-3-10(15)4-8-12/h1-8H,(H2,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.111 g/mol  logS: -6.64947  SlogP: 5.0205  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661769  Sterimol/B1: 2.24946  Sterimol/B2: 3.41839  Sterimol/B3: 4.02857
  Sterimol/B4: 4.10228  Sterimol/L: 17.1605 
 
 Surface and Volume Properties
  Accessible surface: 523.484  Positive charged surface: 187.392  Negative charged surface: 336.092  Volume: 277.875
  Hydrophobic surface: 440.547  Hydrophilic surface: 82.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.