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PUBCHEM-ZINC00325626

 MMsINC code: MMs02654771
Type: Neutral
Formula: C18H21N3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccc(cc1)CC)CC=C)C
InChI:   InChI=1/C18H21N3O2S/c1-4-10-21(12-16(22)20-18-19-11-13(3)24-18)17(23)15-8-6-14(5-2)7-9-15/h4,6-9,11H,1,5,10,12H2,2-3H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=82.9517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.451 g/mol  logS: -4.69158  SlogP: 3.28079  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948008  Sterimol/B1: 2.36642  Sterimol/B2: 2.53033  Sterimol/B3: 5.05136
  Sterimol/B4: 11.629  Sterimol/L: 15.2562 
 
 Surface and Volume Properties
  Accessible surface: 625.971  Positive charged surface: 378.783  Negative charged surface: 247.188  Volume: 335.5
  Hydrophobic surface: 470.406  Hydrophilic surface: 155.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.