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PUBCHEM-ZINC06300865

 MMsINC code: MMs03665400
Type: Neutral
Formula: C16H14BrN3S
SMILES:   Brc1ccc(cc1)CSc1[nH]nc(n1)-c1ccc(cc1)C
InChI:   InChI=1/C16H14BrN3S/c1-11-2-6-13(7-3-11)15-18-16(20-19-15)21-10-12-4-8-14(17)9-5-12/h2-9H,10H2,1H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.279 g/mol  logS: -7.62439  SlogP: 5.10132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370388  Sterimol/B1: 2.42475  Sterimol/B2: 3.61637  Sterimol/B3: 3.62013
  Sterimol/B4: 7.11036  Sterimol/L: 19.2632 
 
 Surface and Volume Properties
  Accessible surface: 586.858  Positive charged surface: 278.437  Negative charged surface: 308.42  Volume: 302.25
  Hydrophobic surface: 469.438  Hydrophilic surface: 117.42
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.