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AURORAFEINCHEMIE-ZINC02620430

 MMsINC code: MMs00455170
Type: Neutral
Formula: C17H21N3O2S
SMILES:   s1cc(nc1NC(=O)C(NC(=O)c1cc(ccc1)C)C(C)C)C
InChI:   InChI=1/C17H21N3O2S/c1-10(2)14(16(22)20-17-18-12(4)9-23-17)19-15(21)13-7-5-6-11(3)8-13/h5-10,14H,1-4H3,(H,19,21)(H,18,20,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=72.6971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.44 g/mol  logS: -4.51687  SlogP: 3.15304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0661089  Sterimol/B1: 2.49226  Sterimol/B2: 3.88428  Sterimol/B3: 5.19562
  Sterimol/B4: 5.98694  Sterimol/L: 18.4906 
 
 Surface and Volume Properties
  Accessible surface: 598.774  Positive charged surface: 351.639  Negative charged surface: 247.135  Volume: 320.5
  Hydrophobic surface: 478.462  Hydrophilic surface: 120.312
 
 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.