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CHEMDIV-ZINC06800649

 MMsINC code: MMs01029180
Type: Neutral
Formula: C12H11BrClN3O2S
SMILES:   Brc1cc(S(=O)(=O)NCc2ccccc2Cl)c(nc1)N
InChI:   InChI=1/C12H11BrClN3O2S/c13-9-5-11(12(15)16-7-9)20(18,19)17-6-8-3-1-2-4-10(8)14/h1-5,7,17H,6H2,(H2,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.662 g/mol  logS: -3.58944  SlogP: 2.8246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117587  Sterimol/B1: 3.20522  Sterimol/B2: 4.14651  Sterimol/B3: 4.84487
  Sterimol/B4: 5.13893  Sterimol/L: 14.7506 
 
 Surface and Volume Properties
  Accessible surface: 513.09  Positive charged surface: 214.426  Negative charged surface: 298.664  Volume: 276.5
  Hydrophobic surface: 378.226  Hydrophilic surface: 134.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.