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ENAMINE-ZINC05549492

 MMsINC code: MMs01620831
Type: Neutral
Formula: C18H17N3O2S
SMILES:   s1c(nnc1NC(=O)Cc1ccc(OC)cc1)Cc1ccccc1
InChI:   InChI=1/C18H17N3O2S/c1-23-15-9-7-14(8-10-15)11-16(22)19-18-21-20-17(24-18)12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,19,21,22)

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Potential Energy
Epot(MMFF94)=81.0723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -5.03968  SlogP: 3.31864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528068  Sterimol/B1: 2.5234  Sterimol/B2: 3.70147  Sterimol/B3: 4.00773
  Sterimol/B4: 6.69391  Sterimol/L: 18.3636 
 
 Surface and Volume Properties
  Accessible surface: 609.268  Positive charged surface: 376.737  Negative charged surface: 232.53  Volume: 318.375
  Hydrophobic surface: 509.322  Hydrophilic surface: 99.946
 
 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.