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ENAMINE-ZINC06847003

 MMsINC code: MMs01704075
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S(C(C(=O)N(C)C)c1ccccc1)c1oc(nn1)-c1cc(ccc1)C
InChI:   InChI=1/C19H19N3O2S/c1-13-8-7-11-15(12-13)17-20-21-19(24-17)25-16(18(23)22(2)3)14-9-5-4-6-10-14/h4-12,16H,1-3H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=81.5122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -7.28345  SlogP: 4.06212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565381  Sterimol/B1: 3.27839  Sterimol/B2: 4.14907  Sterimol/B3: 4.27953
  Sterimol/B4: 5.87607  Sterimol/L: 18.3446 
 
 Surface and Volume Properties
  Accessible surface: 622.595  Positive charged surface: 376.869  Negative charged surface: 245.726  Volume: 338.875
  Hydrophobic surface: 520.138  Hydrophilic surface: 102.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.