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ASINEX-ZINC01378951

 MMsINC code: MMs00251836
Type: Neutral
Formula: C15H14BrN3O2S
SMILES:   Brc1ccc(NC(=O)c2sc(nc2C)NC(=O)C2CC2)cc1
InChI:   InChI=1/C15H14BrN3O2S/c1-8-12(14(21)18-11-6-4-10(16)5-7-11)22-15(17-8)19-13(20)9-2-3-9/h4-7,9H,2-3H2,1H3,(H,18,21)(H,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.266 g/mol  logS: -4.89389  SlogP: 3.81482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261684  Sterimol/B1: 2.25079  Sterimol/B2: 2.43661  Sterimol/B3: 3.67944
  Sterimol/B4: 8.09673  Sterimol/L: 18.8905 
 
 Surface and Volume Properties
  Accessible surface: 585.744  Positive charged surface: 292.685  Negative charged surface: 293.059  Volume: 306.875
  Hydrophobic surface: 440.333  Hydrophilic surface: 145.411
 
 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.