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ENAMINE-ZINC03363221

 MMsINC code: MMs01397069
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1c2ncnc(NCc3cc(OC)c(OC)cc3)c2c(C)c1C
InChI:   InChI=1/C17H19N3O2S/c1-10-11(2)23-17-15(10)16(19-9-20-17)18-8-12-5-6-13(21-3)14(7-12)22-4/h5-7,9H,8H2,1-4H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -5.00291  SlogP: 4.20384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173732  Sterimol/B1: 3.20259  Sterimol/B2: 3.88506  Sterimol/B3: 5.66616
  Sterimol/B4: 7.50472  Sterimol/L: 15.9883 
 
 Surface and Volume Properties
  Accessible surface: 583.399  Positive charged surface: 411.182  Negative charged surface: 166.836  Volume: 314
  Hydrophobic surface: 484.604  Hydrophilic surface: 98.795
 
 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.