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PUBCHEM-ZINC05678400

 MMsINC code: MMs03345018
Type: Neutral
Formula: C15H10BrFN2O2S
SMILES:   Brc1cc(F)c(NS(=O)(=O)c2c3ncccc3ccc2)cc1
InChI:   InChI=1/C15H10BrFN2O2S/c16-11-6-7-13(12(17)9-11)19-22(20,21)14-5-1-3-10-4-2-8-18-15(10)14/h1-9,19H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.225 g/mol  logS: -5.02063  SlogP: 3.9372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21029  Sterimol/B1: 2.55291  Sterimol/B2: 3.93353  Sterimol/B3: 5.17437
  Sterimol/B4: 7.18521  Sterimol/L: 13.1405 
 
 Surface and Volume Properties
  Accessible surface: 522.041  Positive charged surface: 216.095  Negative charged surface: 301.213  Volume: 281.875
  Hydrophobic surface: 438.463  Hydrophilic surface: 83.578
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.