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PUBCHEM-ZINC00962908

 MMsINC code: MMs02745343
Type: Neutral
Formula: C19H24N2O3S
SMILES:   s1cc(nc1CN(C(=O)c1ccccc1C)CCC(C)C)C(OC)=O
InChI:   InChI=1/C19H24N2O3S/c1-13(2)9-10-21(18(22)15-8-6-5-7-14(15)3)11-17-20-16(12-25-17)19(23)24-4/h5-8,12-13H,9-11H2,1-4H3

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Potential Energy
Epot(MMFF94)=83.8291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.478 g/mol  logS: -4.46236  SlogP: 4.19302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176008  Sterimol/B1: 3.02093  Sterimol/B2: 3.28556  Sterimol/B3: 6.46461
  Sterimol/B4: 8.05863  Sterimol/L: 15.7185 
 
 Surface and Volume Properties
  Accessible surface: 635.488  Positive charged surface: 407.711  Negative charged surface: 227.778  Volume: 353.25
  Hydrophobic surface: 521.621  Hydrophilic surface: 113.867
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.