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AURORAFEINCHEMIE-ZINC06566614

 MMsINC code: MMs00477069
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1c2cc(ccc2nc1NC(=O)C(NC(=O)c1cc(ccc1)C)C(C)C)C
InChI:   InChI=1/C21H23N3O2S/c1-12(2)18(23-19(25)15-7-5-6-13(3)10-15)20(26)24-21-22-16-9-8-14(4)11-17(16)27-21/h5-12,18H,1-4H3,(H,23,25)(H,22,24,26)/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=85.3429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -6.49288  SlogP: 4.30624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0360263  Sterimol/B1: 2.46496  Sterimol/B2: 3.49776  Sterimol/B3: 4.93818
  Sterimol/B4: 6.89753  Sterimol/L: 20.5183 
 
 Surface and Volume Properties
  Accessible surface: 665.078  Positive charged surface: 378.218  Negative charged surface: 286.861  Volume: 365.375
  Hydrophobic surface: 547.381  Hydrophilic surface: 117.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.