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ASINEX-ZINC00276147

 MMsINC code: MMs00106047
Type: Tautomer
Formula: C16H13N3S2
SMILES:   s1c2c(nc1SCc1nc3n(c1)C=CC=C3C)cccc2
InChI:   InChI=1/C16H13N3S2/c1-11-5-4-8-19-9-12(17-15(11)19)10-20-16-18-13-6-2-3-7-14(13)21-16/h2-9H,10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.433 g/mol  logS: -4.86174  SlogP: 4.9391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374801  Sterimol/B1: 1.969  Sterimol/B2: 3.84058  Sterimol/B3: 4.05404
  Sterimol/B4: 6.81804  Sterimol/L: 17.9629 
 
 Surface and Volume Properties
  Accessible surface: 552.415  Positive charged surface: 285.343  Negative charged surface: 267.072  Volume: 285.875
  Hydrophobic surface: 450.219  Hydrophilic surface: 102.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00106046
ASINEX-ZINC00276147