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ENAMINE-ZINC04218967

 MMsINC code: MMs01536045
Type: Neutral
Formula: C8H15NO4S
SMILES:   S(=O)(=O)(N1CCCC1C(O)=O)CCC
InChI:   InChI=1/C8H15NO4S/c1-2-6-14(12,13)9-5-3-4-7(9)8(10)11/h7H,2-6H2,1H3,(H,10,11)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=20.2192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.277 g/mol  logS: -0.55178  SlogP: 0.2752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133002  Sterimol/B1: 2.57265  Sterimol/B2: 3.94969  Sterimol/B3: 4.74226
  Sterimol/B4: 4.81524  Sterimol/L: 11.9863 
 
 Surface and Volume Properties
  Accessible surface: 409.012  Positive charged surface: 274.139  Negative charged surface: 134.873  Volume: 195
  Hydrophobic surface: 259.524  Hydrophilic surface: 149.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01536046
ENAMINE-ZINC04218967