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NCID-ZINC01671045

 MMsINC code: MMs02307041
Type: Neutral
Formula: C7H16N2O4S
SMILES:   S(O)(=O)(=O)CN1CCN(CC1)CCO
InChI:   InChI=1/C7H16N2O4S/c10-6-5-8-1-3-9(4-2-8)7-14(11,12)13/h10H,1-7H2,(H,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.281 g/mol  logS: 0.94133  SlogP: -2.1241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977679  Sterimol/B1: 2.34868  Sterimol/B2: 3.2235  Sterimol/B3: 3.40024
  Sterimol/B4: 5.39085  Sterimol/L: 13.2687 
 
 Surface and Volume Properties
  Accessible surface: 410.806  Positive charged surface: 303.52  Negative charged surface: 107.286  Volume: 192.125
  Hydrophobic surface: 233.294  Hydrophilic surface: 177.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.