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ASINEX-ZINC00045562

 MMsINC code: MMs00063948
Type: Tautomer
Formula: C14H11BrN2S
SMILES:   Brc1ccc(cc1)CSc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C14H11BrN2S/c15-11-7-5-10(6-8-11)9-18-14-16-12-3-1-2-4-13(12)17-14/h1-8H,9H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.6723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.226 g/mol  logS: -6.28601  SlogP: 4.8841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513325  Sterimol/B1: 3.61767  Sterimol/B2: 3.61953  Sterimol/B3: 3.75456
  Sterimol/B4: 4.16396  Sterimol/L: 17.8093 
 
 Surface and Volume Properties
  Accessible surface: 518.832  Positive charged surface: 236.448  Negative charged surface: 282.384  Volume: 266
  Hydrophobic surface: 427.48  Hydrophilic surface: 91.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00063947
ASINEX-ZINC00045562