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NCID-ZINC01602964

 MMsINC code: MMs02255710
Type: Neutral
Formula: C8H18N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CCO)CC
InChI:   InChI=1/C8H18N2O3S/c1-2-14(12,13)10-5-3-9(4-6-10)7-8-11/h11H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.309 g/mol  logS: 0.35402  SlogP: -1.054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872934  Sterimol/B1: 2.96717  Sterimol/B2: 3.14683  Sterimol/B3: 3.68175
  Sterimol/B4: 4.214  Sterimol/L: 13.7332 
 
 Surface and Volume Properties
  Accessible surface: 425.768  Positive charged surface: 327.966  Negative charged surface: 97.8013  Volume: 203
  Hydrophobic surface: 297.992  Hydrophilic surface: 127.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02255711
NCID-ZINC01602964