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ENAMINE-ZINC06784984

 MMsINC code: MMs01696106
Type: Neutral
Formula: C15H13BrN4OS
SMILES:   Brc1cc(ccc1)CSc1nnnn1-c1ccc(OC)cc1
InChI:   InChI=1/C15H13BrN4OS/c1-21-14-7-5-13(6-8-14)20-15(17-18-19-20)22-10-11-3-2-4-12(16)9-11/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.266 g/mol  logS: -5.58514  SlogP: 3.9921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750039  Sterimol/B1: 2.17389  Sterimol/B2: 3.53765  Sterimol/B3: 5.29436
  Sterimol/B4: 9.02103  Sterimol/L: 14.8916 
 
 Surface and Volume Properties
  Accessible surface: 576.821  Positive charged surface: 263.212  Negative charged surface: 280.143  Volume: 304.625
  Hydrophobic surface: 495.661  Hydrophilic surface: 81.16
 
 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.