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CHEMDIV-ZINC04149079

 MMsINC code: MMs00929570
Type: Neutral
Formula: C13H27N3O3S
SMILES:   S(=O)(=O)(N(CC)CC)N1CC(CCC1)C(=O)NC(C)C
InChI:   InChI=1/C13H27N3O3S/c1-5-15(6-2)20(18,19)16-9-7-8-12(10-16)13(17)14-11(3)4/h11-12H,5-10H2,1-4H3,(H,14,17)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=-19.8477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.443 g/mol  logS: -1.03772  SlogP: 0.8096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725184  Sterimol/B1: 2.4588  Sterimol/B2: 2.57393  Sterimol/B3: 4.87019
  Sterimol/B4: 7.38774  Sterimol/L: 16.4824 
 
 Surface and Volume Properties
  Accessible surface: 545.733  Positive charged surface: 386.131  Negative charged surface: 159.602  Volume: 299.875
  Hydrophobic surface: 382.135  Hydrophilic surface: 163.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.