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SIAL-ZINC04552017

 MMsINC code: MMs03922383
Type: Neutral
Formula: C20H17BrN2O2S
SMILES:   Brc1ccc(cc1)\C=N/c1ccccc1NS(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C20H17BrN2O2S/c1-15-6-12-18(13-7-15)26(24,25)23-20-5-3-2-4-19(20)22-14-16-8-10-17(21)11-9-16/h2-14,23H,1H3/b22-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.338 g/mol  logS: -6.53577  SlogP: 5.30892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113803  Sterimol/B1: 3.09056  Sterimol/B2: 4.36849  Sterimol/B3: 4.93115
  Sterimol/B4: 5.88622  Sterimol/L: 17.5801 
 
 Surface and Volume Properties
  Accessible surface: 614.054  Positive charged surface: 291.645  Negative charged surface: 322.408  Volume: 355.125
  Hydrophobic surface: 514.289  Hydrophilic surface: 99.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.