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ENAMINE-ZINC04218439

 MMsINC code: MMs01535384
Type: Neutral
Formula: C6H13NO4S
SMILES:   S(=O)(=O)(NC(C(O)=O)C)CCC
InChI:   InChI=1/C6H13NO4S/c1-3-4-12(10,11)7-5(2)6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=-2.89695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.239 g/mol  logS: -0.25103  SlogP: -0.2111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840105  Sterimol/B1: 2.8676  Sterimol/B2: 3.04884  Sterimol/B3: 3.13306
  Sterimol/B4: 5.16055  Sterimol/L: 12.6759 
 
 Surface and Volume Properties
  Accessible surface: 381.346  Positive charged surface: 224.607  Negative charged surface: 156.739  Volume: 166.875
  Hydrophobic surface: 164.294  Hydrophilic surface: 217.052
 
 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


MMs01535385
ENAMINE-ZINC04218439