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IFLAB-ZINC00958404

 MMsINC code: MMs01982507
Type: Neutral
Formula: C19H19N3O4S
SMILES:   s1c2N=CN(CC(OC)=O)C(=O)c2c(C)c1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C19H19N3O4S/c1-10-5-6-13(11(2)7-10)21-17(24)16-12(3)15-18(27-16)20-9-22(19(15)25)8-14(23)26-4/h5-7,9H,8H2,1-4H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=77.9585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.444 g/mol  logS: -5.27269  SlogP: 3.21426  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0414546  Sterimol/B1: 3.07337  Sterimol/B2: 3.52858  Sterimol/B3: 3.85925
  Sterimol/B4: 5.67821  Sterimol/L: 20.7595 
 
 Surface and Volume Properties
  Accessible surface: 648.373  Positive charged surface: 403.825  Negative charged surface: 244.548  Volume: 350.375
  Hydrophobic surface: 515.421  Hydrophilic surface: 132.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.