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ASINEX-ZINC00783340

 MMsINC code: MMs00162318
Type: Neutral
Formula: C18H19N3O2S2
SMILES:   s1c2ncnc(SCC(=O)Nc3cc(ccc3OC)C)c2c(C)c1C
InChI:   InChI=1/C18H19N3O2S2/c1-10-5-6-14(23-4)13(7-10)21-15(22)8-24-17-16-11(2)12(3)25-18(16)20-9-19-17/h5-7,9H,8H2,1-4H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.501 g/mol  logS: -6.87992  SlogP: 4.35596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205654  Sterimol/B1: 2.034  Sterimol/B2: 2.25777  Sterimol/B3: 3.844
  Sterimol/B4: 9.31037  Sterimol/L: 17.6722 
 
 Surface and Volume Properties
  Accessible surface: 632.32  Positive charged surface: 407.006  Negative charged surface: 220.455  Volume: 341.125
  Hydrophobic surface: 502.008  Hydrophilic surface: 130.312
 
 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.