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AURORAFEINCHEMIE-ZINC04073986

 MMsINC code: MMs00466762
Type: Neutral
Formula: C21H22N2O2S
SMILES:   S1C2N(C(C(=O)NCc3ccc(cc3)C)C1(C)C)C(=O)c1c2cccc1
InChI:   InChI=1/C21H22N2O2S/c1-13-8-10-14(11-9-13)12-22-18(24)17-21(2,3)26-20-16-7-5-4-6-15(16)19(25)23(17)20/h4-11,17,20H,12H2,1-3H3,(H,22,24)/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.485 g/mol  logS: -5.63768  SlogP: 4.02172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060632  Sterimol/B1: 3.5364  Sterimol/B2: 4.05313  Sterimol/B3: 4.2724
  Sterimol/B4: 5.02306  Sterimol/L: 19.1921 
 
 Surface and Volume Properties
  Accessible surface: 625.856  Positive charged surface: 352.24  Negative charged surface: 273.616  Volume: 353.875
  Hydrophobic surface: 495.487  Hydrophilic surface: 130.369
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.