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ENAMINE-ZINC06534950

 MMsINC code: MMs01667826
Type: Neutral
Formula: C21H25N3O2S
SMILES:   s1c2N=CN(CC(=O)N(C(C)C)C(C)C)C(=O)c2c(C)c1-c1ccccc1
InChI:   InChI=1/C21H25N3O2S/c1-13(2)24(14(3)4)17(25)11-23-12-22-20-18(21(23)26)15(5)19(27-20)16-9-7-6-8-10-16/h6-10,12-14H,11H2,1-5H3

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Potential Energy
Epot(MMFF94)=75.5588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -5.87782  SlogP: 4.48452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.072601  Sterimol/B1: 3.16223  Sterimol/B2: 3.80812  Sterimol/B3: 5.36906
  Sterimol/B4: 5.61284  Sterimol/L: 18.4248 
 
 Surface and Volume Properties
  Accessible surface: 647.487  Positive charged surface: 382.274  Negative charged surface: 265.213  Volume: 375
  Hydrophobic surface: 500.824  Hydrophilic surface: 146.663
 
 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.