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KEYORGANICS-ZINC01398615

 MMsINC code: MMs02104982
Type: Neutral
Formula: C16H11BrClN3OS
SMILES:   Brc1ccc(cc1)C(=O)c1sc(nc1N)Nc1ccc(Cl)cc1
InChI:   InChI=1/C16H11BrClN3OS/c17-10-3-1-9(2-4-10)13(22)14-15(19)21-16(23-14)20-12-7-5-11(18)6-8-12/h1-8H,19H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.707 g/mol  logS: -6.55912  SlogP: 5.1158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016525  Sterimol/B1: 2.30331  Sterimol/B2: 3.11091  Sterimol/B3: 3.92545
  Sterimol/B4: 5.50847  Sterimol/L: 19.046 
 
 Surface and Volume Properties
  Accessible surface: 590.518  Positive charged surface: 236.634  Negative charged surface: 353.883  Volume: 314.75
  Hydrophobic surface: 461.549  Hydrophilic surface: 128.969
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.