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PUBCHEM-ZINC03645630

 MMsINC code: MMs03032695
Type: Neutral
Formula: C9H18NO3S+
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/p+1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=83.5156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.313 g/mol  logS: -0.62236  SlogP: 0.8156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193688  Sterimol/B1: 2.11942  Sterimol/B2: 3.1566  Sterimol/B3: 3.20149
  Sterimol/B4: 7.18457  Sterimol/L: 11.1593 
 
 Surface and Volume Properties
  Accessible surface: 412.407  Positive charged surface: 306.391  Negative charged surface: 106.016  Volume: 209.625
  Hydrophobic surface: 238.931  Hydrophilic surface: 173.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03032696
PUBCHEM-ZINC03645630