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ENAMINE-ZINC03331960

 MMsINC code: MMs01377306
Type: Neutral
Formula: C7H15NO4S2
SMILES:   S(CCC(NS(=O)(=O)CC)C(O)=O)C
InChI:   InChI=1/C7H15NO4S2/c1-3-14(11,12)8-6(7(9)10)4-5-13-2/h6,8H,3-5H2,1-2H3,(H,9,10)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=2.93364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.332 g/mol  logS: -0.9157  SlogP: 0.132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13981  Sterimol/B1: 2.28575  Sterimol/B2: 2.36554  Sterimol/B3: 4.46938
  Sterimol/B4: 8.4215  Sterimol/L: 11.7563 
 
 Surface and Volume Properties
  Accessible surface: 438.221  Positive charged surface: 243.539  Negative charged surface: 194.683  Volume: 205.25
  Hydrophobic surface: 213.694  Hydrophilic surface: 224.527
 
 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


MMs01377307
ENAMINE-ZINC03331960