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ENAMINE-ZINC05018904

 MMsINC code: MMs01575692
Type: Neutral
Formula: C16H11BrN2O3S
SMILES:   Brc1ccccc1CSc1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C16H11BrN2O3S/c17-12-4-2-1-3-11(12)8-23-16-19-18-15(22-16)10-5-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.245 g/mol  logS: -7.78844  SlogP: 4.7865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337364  Sterimol/B1: 2.4394  Sterimol/B2: 3.38188  Sterimol/B3: 4.21421
  Sterimol/B4: 6.27637  Sterimol/L: 19.7459 
 
 Surface and Volume Properties
  Accessible surface: 582.901  Positive charged surface: 279.315  Negative charged surface: 303.585  Volume: 301.875
  Hydrophobic surface: 422.724  Hydrophilic surface: 160.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.