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ENAMINE-ZINC03508512

 MMsINC code: MMs01481311
Type: Neutral
Formula: C18H21N3O3S
SMILES:   s1cc(nc1NCC=C)C(OCC(=O)Nc1ccccc1C(C)C)=O
InChI:   InChI=1/C18H21N3O3S/c1-4-9-19-18-21-15(11-25-18)17(23)24-10-16(22)20-14-8-6-5-7-13(14)12(2)3/h4-8,11-12H,1,9-10H2,2-3H3,(H,19,21)(H,20,22)

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Potential Energy
Epot(MMFF94)=79.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.45 g/mol  logS: -4.87093  SlogP: 3.6599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252435  Sterimol/B1: 2.4898  Sterimol/B2: 4.63148  Sterimol/B3: 4.68367
  Sterimol/B4: 6.53191  Sterimol/L: 19.4061 
 
 Surface and Volume Properties
  Accessible surface: 662.55  Positive charged surface: 393.944  Negative charged surface: 268.606  Volume: 341.125
  Hydrophobic surface: 442.075  Hydrophilic surface: 220.475
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.