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PUBCHEM-ZINC04680829

 MMsINC code: MMs03154979
Type: Neutral
Formula: C16H14BrN3O3S
SMILES:   Brc1cc(\C=N\N(C)C2=NS(=O)(=O)c3c2cccc3)c(OC)cc1
InChI:   InChI=1/C16H14BrN3O3S/c1-20(18-10-11-9-12(17)7-8-14(11)23-2)16-13-5-3-4-6-15(13)24(21,22)19-16/h3-10H,1-2H3/b18-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.276 g/mol  logS: -5.06915  SlogP: 2.8725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165595  Sterimol/B1: 2.17153  Sterimol/B2: 3.32518  Sterimol/B3: 6.0895
  Sterimol/B4: 8.58026  Sterimol/L: 15.0917 
 
 Surface and Volume Properties
  Accessible surface: 575.426  Positive charged surface: 292.072  Negative charged surface: 283.354  Volume: 320.875
  Hydrophobic surface: 463.633  Hydrophilic surface: 111.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.