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PUBCHEM-ZINC01169705

 MMsINC code: MMs02782214
Type: Neutral
Formula: C13H10BrN3O3S
SMILES:   Brc1cc(S(=O)(=O)n2nnc3c2cccc3)c(OC)cc1
InChI:   InChI=1/C13H10BrN3O3S/c1-20-12-7-6-9(14)8-13(12)21(18,19)17-11-5-3-2-4-10(11)15-16-17/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.211 g/mol  logS: -4.23839  SlogP: 2.4394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120221  Sterimol/B1: 2.08843  Sterimol/B2: 3.53508  Sterimol/B3: 4.08003
  Sterimol/B4: 7.34608  Sterimol/L: 14.3266 
 
 Surface and Volume Properties
  Accessible surface: 492.894  Positive charged surface: 194.314  Negative charged surface: 298.58  Volume: 271.75
  Hydrophobic surface: 376.715  Hydrophilic surface: 116.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.