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CHEMDIV-ZINC02573593

 MMsINC code: MMs00883303
Type: Neutral
Formula: C7H16N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CCO)C
InChI:   InChI=1/C7H16N2O3S/c1-13(11,12)9-4-2-8(3-5-9)6-7-10/h10H,2-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.7931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.282 g/mol  logS: 0.68123  SlogP: -1.4441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121105  Sterimol/B1: 2.65349  Sterimol/B2: 2.85776  Sterimol/B3: 4.17739
  Sterimol/B4: 4.395  Sterimol/L: 12.6549 
 
 Surface and Volume Properties
  Accessible surface: 396.115  Positive charged surface: 296.967  Negative charged surface: 99.1477  Volume: 186
  Hydrophobic surface: 282.594  Hydrophilic surface: 113.521
 
 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


MMs00883304
CHEMDIV-ZINC02573593