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PUBCHEM-ZINC06973631

 MMsINC code: MMs03907913
Type: Neutral
Formula: C14H12BrN3O3S2
SMILES:   Brc1c2nsnc2c(S(=O)(=O)NCc2ccc(OC)cc2)cc1
InChI:   InChI=1/C14H12BrN3O3S2/c1-21-10-4-2-9(3-5-10)8-16-23(19,20)12-7-6-11(15)13-14(12)18-22-17-13/h2-7,16H,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.304 g/mol  logS: -4.64128  SlogP: 3.2073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775444  Sterimol/B1: 3.49293  Sterimol/B2: 4.29992  Sterimol/B3: 4.53395
  Sterimol/B4: 5.00327  Sterimol/L: 17.7578 
 
 Surface and Volume Properties
  Accessible surface: 568.217  Positive charged surface: 296.57  Negative charged surface: 271.648  Volume: 305
  Hydrophobic surface: 390.067  Hydrophilic surface: 178.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.