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NCID-ZINC01751562

 MMsINC code: MMs02362313
Type: Ionized
Formula: C7H12NO3S-
SMILES:   S(C(CC)C(=O)[O-])C(C(=O)N)C
InChI:   InChI=1/C7H13NO3S/c1-3-5(7(10)11)12-4(2)6(8)9/h4-5H,3H2,1-2H3,(H2,8,9)(H,10,11)/p-1/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=32.0303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.243 g/mol  logS: -1.97346  SlogP: -0.8781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178854  Sterimol/B1: 2.24426  Sterimol/B2: 3.10984  Sterimol/B3: 3.71908
  Sterimol/B4: 6.02108  Sterimol/L: 10.9 
 
 Surface and Volume Properties
  Accessible surface: 375.046  Positive charged surface: 213.439  Negative charged surface: 161.606  Volume: 172.75
  Hydrophobic surface: 147.796  Hydrophilic surface: 227.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02362312
NCID-ZINC01751562