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PUBCHEM-ZINC03645630

 MMsINC code: MMs03032696
Type: Ionized
Formula: C9H17NO3S
SMILES:   S(C(CC(=O)[O-])C[N+](C)(C)C)C(=O)C
InChI:   InChI=1/C9H17NO3S/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=21.5109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.305 g/mol  logS: -0.88281  SlogP: -0.5191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157209  Sterimol/B1: 2.76286  Sterimol/B2: 3.43477  Sterimol/B3: 3.43619
  Sterimol/B4: 6.27247  Sterimol/L: 11.4927 
 
 Surface and Volume Properties
  Accessible surface: 416.114  Positive charged surface: 278.353  Negative charged surface: 137.761  Volume: 214.625
  Hydrophobic surface: 224.291  Hydrophilic surface: 191.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 1
  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:


MMs03032695
PUBCHEM-ZINC03645630