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ENAMINE-ZINC03470588

 MMsINC code: MMs01461204
Type: Neutral
Formula: C21H22N2O2S2
SMILES:   s1c2N=C(SC(C(=O)c3ccc(cc3)C)C)N(CC=C)C(=O)c2c(C)c1C
InChI:   InChI=1/C21H22N2O2S2/c1-6-11-23-20(25)17-13(3)14(4)26-19(17)22-21(23)27-15(5)18(24)16-9-7-12(2)8-10-16/h6-10,15H,1,11H2,2-5H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=70.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.551 g/mol  logS: -6.96878  SlogP: 5.30726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349038  Sterimol/B1: 2.61942  Sterimol/B2: 4.36379  Sterimol/B3: 4.85365
  Sterimol/B4: 8.25213  Sterimol/L: 17.743 
 
 Surface and Volume Properties
  Accessible surface: 662.978  Positive charged surface: 359.764  Negative charged surface: 303.214  Volume: 375.625
  Hydrophobic surface: 518.171  Hydrophilic surface: 144.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.