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PUBCHEM-ZINC05860818

MMsINC code: MMs03421889

Type: Neutral
Formula: C17H16BrN3S
SMILES:   Brc1ccc(cc1)CSc1nnc(n1C)-c1ccccc1C
InChI:   InChI=1/C17H16BrN3S/c1-12-5-3-4-6-15(12)16-19-20-17(21(16)2)22-11-13-7-9-14(18)10-8-13/h3-10H,11H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.2174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.306 g/mol  logS: -7.5184  SlogP: 5.47092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403462  Sterimol/B1: 2.10314  Sterimol/B2: 3.30915  Sterimol/B3: 3.75625
  Sterimol/B4: 6.4322  Sterimol/L: 19.6575 
 
 Surface and Volume Properties
  Accessible surface: 595.029  Positive charged surface: 299.434  Negative charged surface: 295.595  Volume: 321
  Hydrophobic surface: 527.519  Hydrophilic surface: 67.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.