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OTAVA-ZINC05414387

 MMsINC code: MMs02596980
Type: Neutral
Formula: C21H23N3O4S
SMILES:   s1c2N=CN(C(C(OCC(C)C)=O)C)C(=O)c2c(C)c1C(=O)Nc1ccccc1
InChI:   InChI=1/C21H23N3O4S/c1-12(2)10-28-21(27)14(4)24-11-22-19-16(20(24)26)13(3)17(29-19)18(25)23-15-8-6-5-7-9-15/h5-9,11-12,14H,10H2,1-4H3,(H,23,25)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=81.4503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -5.69626  SlogP: 4.01212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491577  Sterimol/B1: 2.40473  Sterimol/B2: 3.2612  Sterimol/B3: 5.31335
  Sterimol/B4: 5.98996  Sterimol/L: 22.5686 
 
 Surface and Volume Properties
  Accessible surface: 699.767  Positive charged surface: 415.94  Negative charged surface: 283.826  Volume: 383.5
  Hydrophobic surface: 530.6  Hydrophilic surface: 169.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.