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PUBCHEM-ZINC00219345

 MMsINC code: MMs02641494
Type: Neutral
Formula: C13H25N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C)C)N1CCCC1
InChI:   InChI=1/C13H25N3O3S/c1-11(2)14-13(17)12-5-9-16(10-6-12)20(18,19)15-7-3-4-8-15/h11-12H,3-10H2,1-2H3,(H,14,17)

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Potential Energy
Epot(MMFF94)=-16.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.427 g/mol  logS: -0.93568  SlogP: 0.5636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682437  Sterimol/B1: 3.05147  Sterimol/B2: 3.43136  Sterimol/B3: 4.22827
  Sterimol/B4: 4.87123  Sterimol/L: 16.6612 
 
 Surface and Volume Properties
  Accessible surface: 542.122  Positive charged surface: 403.447  Negative charged surface: 138.675  Volume: 286.375
  Hydrophobic surface: 413.153  Hydrophilic surface: 128.969
 
 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.