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PUBCHEM-ZINC06857130

 MMsINC code: MMs03877433
Type: Neutral
Formula: C6H13NO3S
SMILES:   S(=O)(=O)(CCC(N)C(=O)C)C
InChI:   InChI=1/C6H13NO3S/c1-5(8)6(7)3-4-11(2,9)10/h6H,3-4,7H2,1-2H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=21.6535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.24 g/mol  logS: 0.06645  SlogP: -0.6626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984486  Sterimol/B1: 2.64091  Sterimol/B2: 2.67937  Sterimol/B3: 3.94208
  Sterimol/B4: 5.26996  Sterimol/L: 11.9706 
 
 Surface and Volume Properties
  Accessible surface: 370.817  Positive charged surface: 215.873  Negative charged surface: 154.944  Volume: 162.875
  Hydrophobic surface: 215.424  Hydrophilic surface: 155.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03877434
PUBCHEM-ZINC06857130