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OAKWOOD-ZINC04242451

 MMsINC code: MMs02548583
Type: Neutral
Formula: C8H17ClN2O3S
SMILES:   ClCCN1CCN(CC1)CCS(O)(=O)=O
InChI:   InChI=1/C8H17ClN2O3S/c9-1-2-10-3-5-11(6-4-10)7-8-15(12,13)14/h1-8H2,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=37.2008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.754 g/mol  logS: -0.32099  SlogP: -0.8351  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0601589  Sterimol/B1: 2.41391  Sterimol/B2: 3.05763  Sterimol/B3: 3.24575
  Sterimol/B4: 5.14344  Sterimol/L: 15.5783 
 
 Surface and Volume Properties
  Accessible surface: 452.221  Positive charged surface: 281.848  Negative charged surface: 170.373  Volume: 217.75
  Hydrophobic surface: 253.054  Hydrophilic surface: 199.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.