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ENAMINE-ZINC03301744

 MMsINC code: MMs01358957
Type: Tautomer
Formula: C14H11N5OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)C(C(=N)C)C#N)cccc2
InChI:   InChI=1/C14H11N5OS2/c1-8(16)9(6-15)11(20)7-21-13-17-18-14-19(13)10-4-2-3-5-12(10)22-14/h2-5,9,16H,7H2,1H3/b16-8+/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.408 g/mol  logS: -5.53485  SlogP: 2.57255  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0239498  Sterimol/B1: 2.51874  Sterimol/B2: 4.1144  Sterimol/B3: 4.96871
  Sterimol/B4: 5.6661  Sterimol/L: 16.8818 
 
 Surface and Volume Properties
  Accessible surface: 545.035  Positive charged surface: 249.333  Negative charged surface: 295.702  Volume: 286
  Hydrophobic surface: 321.253  Hydrophilic surface: 223.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01358956
ENAMINE-ZINC03301744