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ENAMINE-ZINC06111062

 MMsINC code: MMs01656544
Type: Neutral
Formula: C18H18N2O2S
SMILES:   s1c2N=CN(CC(=O)c3ccc(cc3C)C)C(=O)c2c(C)c1C
InChI:   InChI=1/C18H18N2O2S/c1-10-5-6-14(11(2)7-10)15(21)8-20-9-19-17-16(18(20)22)12(3)13(4)23-17/h5-7,9H,8H2,1-4H3

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Potential Energy
Epot(MMFF94)=71.7487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.42 g/mol  logS: -5.4677  SlogP: 3.98028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834314  Sterimol/B1: 3.29936  Sterimol/B2: 3.3469  Sterimol/B3: 5.25993
  Sterimol/B4: 5.37837  Sterimol/L: 17.9655 
 
 Surface and Volume Properties
  Accessible surface: 569.485  Positive charged surface: 328.595  Negative charged surface: 240.89  Volume: 310.5
  Hydrophobic surface: 491.624  Hydrophilic surface: 77.861
 
 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.