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ENAMINE-ZINC03604229

 MMsINC code: MMs01522018
Type: Neutral
Formula: C17H17N3O2S2
SMILES:   s1c2ncnc(SCC(=O)Nc3cc(OC)ccc3)c2c(C)c1C
InChI:   InChI=1/C17H17N3O2S2/c1-10-11(2)24-17-15(10)16(18-9-19-17)23-8-14(21)20-12-5-4-6-13(7-12)22-3/h4-7,9H,8H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.474 g/mol  logS: -6.406  SlogP: 4.04754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170423  Sterimol/B1: 2.41044  Sterimol/B2: 2.76437  Sterimol/B3: 3.16972
  Sterimol/B4: 7.73382  Sterimol/L: 19.7124 
 
 Surface and Volume Properties
  Accessible surface: 605.716  Positive charged surface: 382.631  Negative charged surface: 218.347  Volume: 324.5
  Hydrophobic surface: 463.96  Hydrophilic surface: 141.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.