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IFLAB-ZINC03866499

 MMsINC code: MMs02005957
Type: Neutral
Formula: C9H18N2O3S
SMILES:   S1(=O)(=O)CC(NC(=O)CNCCC)CC1
InChI:   InChI=1/C9H18N2O3S/c1-2-4-10-6-9(12)11-8-3-5-15(13,14)7-8/h8,10H,2-7H2,1H3,(H,11,12)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=26.2698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.32 g/mol  logS: -0.52081  SlogP: -0.7107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407815  Sterimol/B1: 3.06284  Sterimol/B2: 3.16278  Sterimol/B3: 3.44233
  Sterimol/B4: 3.86125  Sterimol/L: 15.735 
 
 Surface and Volume Properties
  Accessible surface: 465.718  Positive charged surface: 312.888  Negative charged surface: 152.83  Volume: 217.625
  Hydrophobic surface: 305.78  Hydrophilic surface: 159.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.