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PUBCHEM-ZINC04831604

 MMsINC code: MMs03177295
Type: Ionized
Formula: C6H10NO2S-
SMILES:   S1CCC(N(C1)C)C(=O)[O-]
InChI:   InChI=1/C6H11NO2S/c1-7-4-10-3-2-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)/p-1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=33.3524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.217 g/mol  logS: -0.79271  SlogP: -0.8689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178322  Sterimol/B1: 2.77579  Sterimol/B2: 2.9388  Sterimol/B3: 3.69239
  Sterimol/B4: 4.90028  Sterimol/L: 8.92569 
 
 Surface and Volume Properties
  Accessible surface: 319.312  Positive charged surface: 201.419  Negative charged surface: 117.893  Volume: 144.125
  Hydrophobic surface: 186.266  Hydrophilic surface: 133.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03177294
PUBCHEM-ZINC04831604