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ENAMINE-ZINC04549261

 MMsINC code: MMs01546921
Type: Neutral
Formula: C19H21N3OS
SMILES:   S(Cc1ccccc1)c1nnc(n1C(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C19H21N3OS/c1-14(2)22-18(16-9-11-17(23-3)12-10-16)20-21-19(22)24-13-15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3

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Potential Energy
Epot(MMFF94)=82.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -6.65889  SlogP: 5.1888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500115  Sterimol/B1: 2.50065  Sterimol/B2: 3.16594  Sterimol/B3: 4.64164
  Sterimol/B4: 6.82756  Sterimol/L: 20.0941 
 
 Surface and Volume Properties
  Accessible surface: 609.7  Positive charged surface: 376.15  Negative charged surface: 233.551  Volume: 335.375
  Hydrophobic surface: 506.642  Hydrophilic surface: 103.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.