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IFLAB-ZINC04280398

 MMsINC code: MMs02036253
Type: Neutral
Formula: C13H17N3O3S
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C(=O)N)c1NC(=O)CC
InChI:   InChI=1/C13H17N3O3S/c1-3-10(18)15-13-11(12(14)19)8-4-5-16(7(2)17)6-9(8)20-13/h3-6H2,1-2H3,(H2,14,19)(H,15,18)

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Potential Energy
Epot(MMFF94)=49.1515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.363 g/mol  logS: -2.39752  SlogP: 1.36647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592561  Sterimol/B1: 2.57757  Sterimol/B2: 3.42088  Sterimol/B3: 3.53528
  Sterimol/B4: 7.23081  Sterimol/L: 15.4355 
 
 Surface and Volume Properties
  Accessible surface: 514.872  Positive charged surface: 339.536  Negative charged surface: 175.336  Volume: 265.125
  Hydrophobic surface: 321.058  Hydrophilic surface: 193.814
 
 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.