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IFLAB-ZINC04303064

 MMsINC code: MMs02037104
Type: Neutral
Formula: C14H19N3O3S
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C(=O)N)c1NC(=O)C(C)C
InChI:   InChI=1/C14H19N3O3S/c1-7(2)13(20)16-14-11(12(15)19)9-4-5-17(8(3)18)6-10(9)21-14/h7H,4-6H2,1-3H3,(H2,15,19)(H,16,20)

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Potential Energy
Epot(MMFF94)=59.8133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.39 g/mol  logS: -2.59929  SlogP: 1.61247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625908  Sterimol/B1: 2.60973  Sterimol/B2: 4.33944  Sterimol/B3: 4.47721
  Sterimol/B4: 5.28238  Sterimol/L: 15.3063 
 
 Surface and Volume Properties
  Accessible surface: 533.866  Positive charged surface: 347.669  Negative charged surface: 186.197  Volume: 283.75
  Hydrophobic surface: 332.97  Hydrophilic surface: 200.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.