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ENAMINE-ZINC05068464

 MMsINC code: MMs01582034
Type: Tautomer
Formula: C14H9N3S
SMILES:   s1cc(cc1)\C=C(\C#N)/c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C14H9N3S/c15-8-11(7-10-5-6-18-9-10)14-16-12-3-1-2-4-13(12)17-14/h1-7,9H,(H,16,17)/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.313 g/mol  logS: -3.92439  SlogP: 3.68858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00236445  Sterimol/B1: 2.33222  Sterimol/B2: 2.53251  Sterimol/B3: 4.35706
  Sterimol/B4: 4.74111  Sterimol/L: 15.4231 
 
 Surface and Volume Properties
  Accessible surface: 465.283  Positive charged surface: 204.334  Negative charged surface: 260.949  Volume: 233.375
  Hydrophobic surface: 374.182  Hydrophilic surface: 91.101
 
 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:


MMs01582033
ENAMINE-ZINC05068464