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AURORAFEINCHEMIE-ZINC01229894

 MMsINC code: MMs00448075
Type: Neutral
Formula: C22H19N3O2S
SMILES:   S=C1N2C(Cc3c([nH]c4c3cccc4)C2c2ccc(O)cc2)C(=O)N1CC=C
InChI:   InChI=1/C22H19N3O2S/c1-2-11-24-21(27)18-12-16-15-5-3-4-6-17(15)23-19(16)20(25(18)22(24)28)13-7-9-14(26)10-8-13/h2-10,18,20,23,26H,1,11-12H2/t18-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.479 g/mol  logS: -5.69717  SlogP: 3.59817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173758  Sterimol/B1: 2.79321  Sterimol/B2: 4.70456  Sterimol/B3: 5.62316
  Sterimol/B4: 8.93401  Sterimol/L: 14.9867 
 
 Surface and Volume Properties
  Accessible surface: 622.111  Positive charged surface: 335.716  Negative charged surface: 280.703  Volume: 361.625
  Hydrophobic surface: 411.525  Hydrophilic surface: 210.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.