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PUBCHEM-ZINC05747601

 MMsINC code: MMs03369394
Type: Neutral
Formula: C9H20N2O2S
SMILES:   S(=O)(=O)(NC1CC(CCC1)C)N(C)C
InChI:   InChI=1/C9H20N2O2S/c1-8-5-4-6-9(7-8)10-14(12,13)11(2)3/h8-10H,4-7H2,1-3H3/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=-26.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.337 g/mol  logS: -1.15823  SlogP: 0.9611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183958  Sterimol/B1: 2.40567  Sterimol/B2: 3.66362  Sterimol/B3: 3.87693
  Sterimol/B4: 6.08654  Sterimol/L: 11.7389 
 
 Surface and Volume Properties
  Accessible surface: 422.011  Positive charged surface: 327.303  Negative charged surface: 94.7085  Volume: 214.875
  Hydrophobic surface: 327.161  Hydrophilic surface: 94.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.