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ENAMINE-ZINC03331663

 MMsINC code: MMs01377118
Type: Neutral
Formula: C7H15NO4S
SMILES:   S(=O)(=O)(NC(C(O)=O)C)CCCC
InChI:   InChI=1/C7H15NO4S/c1-3-4-5-13(11,12)8-6(2)7(9)10/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.95037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.266 g/mol  logS: -0.76625  SlogP: 0.179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662891  Sterimol/B1: 2.93278  Sterimol/B2: 3.25165  Sterimol/B3: 3.37348
  Sterimol/B4: 4.74421  Sterimol/L: 13.725 
 
 Surface and Volume Properties
  Accessible surface: 408.767  Positive charged surface: 250.203  Negative charged surface: 158.564  Volume: 185.625
  Hydrophobic surface: 194.853  Hydrophilic surface: 213.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01377119
ENAMINE-ZINC03331663