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PUBCHEM-ZINC06135807

 MMsINC code: MMs03556147
Type: Neutral
Formula: C20H17BrN4S
SMILES:   BrC=1C=CC2=NC(=NNC(=C2C=1)c1ccc(N(C)C)cc1)c1sccc1
InChI:   InChI=1/C20H17BrN4S/c1-25(2)15-8-5-13(6-9-15)19-16-12-14(21)7-10-17(16)22-20(24-23-19)18-4-3-11-26-18/h3-12,23H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.354 g/mol  logS: -6.51527  SlogP: 4.8887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406826  Sterimol/B1: 2.39486  Sterimol/B2: 4.53029  Sterimol/B3: 4.66602
  Sterimol/B4: 7.14473  Sterimol/L: 18.2765 
 
 Surface and Volume Properties
  Accessible surface: 636.415  Positive charged surface: 344.215  Negative charged surface: 292.2  Volume: 362.25
  Hydrophobic surface: 583.958  Hydrophilic surface: 52.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.