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PUBCHEM-ZINC04932185

 MMsINC code: MMs03185245
Type: Neutral
Formula: C15H23N3O3S
SMILES:   s1cc(nc1NC(=O)CN(CC1OCCC1)C(=O)CCC)C
InChI:   InChI=1/C15H23N3O3S/c1-3-5-14(20)18(8-12-6-4-7-21-12)9-13(19)17-15-16-11(2)10-22-15/h10,12H,3-9H2,1-2H3,(H,16,17,19)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=57.9021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.433 g/mol  logS: -2.85768  SlogP: 2.19772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682632  Sterimol/B1: 2.47901  Sterimol/B2: 3.30716  Sterimol/B3: 3.80998
  Sterimol/B4: 9.89102  Sterimol/L: 15.9668 
 
 Surface and Volume Properties
  Accessible surface: 603.262  Positive charged surface: 424.393  Negative charged surface: 178.869  Volume: 313
  Hydrophobic surface: 481.55  Hydrophilic surface: 121.712
 
 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.