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PUBCHEM-ZINC00321956

 MMsINC code: MMs02653606
Type: Neutral
Formula: C13H21N3O2S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)C)C(=O)NC(C)C
InChI:   InChI=1/C13H21N3O2S/c1-8(2)14-13(18)11-7-19-12(15-11)6-16(9(3)4)10(5)17/h7-9H,6H2,1-5H3,(H,14,18)

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Potential Energy
Epot(MMFF94)=43.2687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.396 g/mol  logS: -1.74172  SlogP: 2.3046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854847  Sterimol/B1: 2.74777  Sterimol/B2: 3.02931  Sterimol/B3: 4.52115
  Sterimol/B4: 6.88092  Sterimol/L: 15.3218 
 
 Surface and Volume Properties
  Accessible surface: 525.11  Positive charged surface: 336.467  Negative charged surface: 188.643  Volume: 279.125
  Hydrophobic surface: 373.748  Hydrophilic surface: 151.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.