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ENAMINE-ZINC03190863

 MMsINC code: MMs01301098
Type: Tautomer
Formula: C15H11N3S
SMILES:   s1c2c(nc1Cc1[nH]c3c(n1)cccc3)cccc2
InChI:   InChI=1/C15H11N3S/c1-2-6-11-10(5-1)16-14(17-11)9-15-18-12-7-3-4-8-13(12)19-15/h1-8H,9H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.34 g/mol  logS: -3.95626  SlogP: 3.76337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814384  Sterimol/B1: 3.22317  Sterimol/B2: 3.5336  Sterimol/B3: 4.36949
  Sterimol/B4: 5.32281  Sterimol/L: 15.0175 
 
 Surface and Volume Properties
  Accessible surface: 498.26  Positive charged surface: 273.454  Negative charged surface: 224.805  Volume: 247.75
  Hydrophobic surface: 428.552  Hydrophilic surface: 69.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01301097
ENAMINE-ZINC03190863