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ENAMINE-ZINC06787329

 MMsINC code: MMs01697223
Type: Neutral
Formula: C15H15N5OS3
SMILES:   s1c(nnc1SCC(=O)Nc1scc(n1)C)Nc1ccc(cc1)C
InChI:   InChI=1/C15H15N5OS3/c1-9-3-5-11(6-4-9)17-14-19-20-15(24-14)23-8-12(21)18-13-16-10(2)7-22-13/h3-7H,8H2,1-2H3,(H,17,19)(H,16,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.517 g/mol  logS: -6.82166  SlogP: 4.08584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00763455  Sterimol/B1: 2.39809  Sterimol/B2: 2.6904  Sterimol/B3: 2.77064
  Sterimol/B4: 7.78107  Sterimol/L: 21.1745 
 
 Surface and Volume Properties
  Accessible surface: 646.382  Positive charged surface: 335.798  Negative charged surface: 310.584  Volume: 326.125
  Hydrophobic surface: 474.373  Hydrophilic surface: 172.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules: no related molecules available.