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CHEMDIV-ZINC01507656

 MMsINC code: MMs00866839
Type: Neutral
Formula: C15H11BrN2O2S
SMILES:   Brc1c2c(nccc2)c(NS(=O)(=O)c2ccccc2)cc1
InChI:   InChI=1/C15H11BrN2O2S/c16-13-8-9-14(15-12(13)7-4-10-17-15)18-21(19,20)11-5-2-1-3-6-11/h1-10,18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.235 g/mol  logS: -4.72565  SlogP: 3.7981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291597  Sterimol/B1: 2.47883  Sterimol/B2: 4.55607  Sterimol/B3: 5.25768
  Sterimol/B4: 6.77012  Sterimol/L: 11.6718 
 
 Surface and Volume Properties
  Accessible surface: 506.614  Positive charged surface: 226.612  Negative charged surface: 275.144  Volume: 280.25
  Hydrophobic surface: 416.147  Hydrophilic surface: 90.467
 
 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.