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PUBCHEM-ZINC05889022

 MMsINC code: MMs03430693
Type: Neutral
Formula: C14H14BrN3O2S
SMILES:   Brc1ccc(S(=O)(=O)N\N=C(/C)\c2cc(N)ccc2)cc1
InChI:   InChI=1/C14H14BrN3O2S/c1-10(11-3-2-4-13(16)9-11)17-18-21(19,20)14-7-5-12(15)6-8-14/h2-9,18H,16H2,1H3/b17-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.39 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.255 g/mol  logS: -4.63007  SlogP: 2.7338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0986264  Sterimol/B1: 2.10997  Sterimol/B2: 4.06647  Sterimol/B3: 5.34189
  Sterimol/B4: 7.26604  Sterimol/L: 15.9861 
 
 Surface and Volume Properties
  Accessible surface: 555.458  Positive charged surface: 250.444  Negative charged surface: 305.015  Volume: 292.75
  Hydrophobic surface: 408.514  Hydrophilic surface: 146.944
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.