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CHEMBLOCK-ZINC01022407

 MMsINC code: MMs00510340
Type: Neutral
Formula: C16H13BrN2O2S
SMILES:   Brc1cc(NS(=O)(=O)c2ccccc2C)c2ncccc2c1
InChI:   InChI=1/C16H13BrN2O2S/c1-11-5-2-3-7-15(11)22(20,21)19-14-10-13(17)9-12-6-4-8-18-16(12)14/h2-10,19H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.262 g/mol  logS: -4.88612  SlogP: 4.10652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100728  Sterimol/B1: 2.27786  Sterimol/B2: 2.55825  Sterimol/B3: 5.443
  Sterimol/B4: 8.13682  Sterimol/L: 14.1341 
 
 Surface and Volume Properties
  Accessible surface: 521.881  Positive charged surface: 245.016  Negative charged surface: 270.901  Volume: 296.125
  Hydrophobic surface: 435.791  Hydrophilic surface: 86.09
 
 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.