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PUBCHEM-ZINC05167394

 MMsINC code: MMs03219619
Type: Neutral
Formula: C8H14NO3S+
SMILES:   [S+]1(CC1)CC(NC(=O)C)C(OC)=O
InChI:   InChI=1/C8H15NO3S/c1-6(10)9-7(8(11)12-2)5-13-3-4-13/h7,13H,3-5H2,1-2H3,(H,9,10)/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.27 g/mol  logS: -1.18898  SlogP: -0.704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125823  Sterimol/B1: 1.969  Sterimol/B2: 3.10288  Sterimol/B3: 3.34065
  Sterimol/B4: 7.81329  Sterimol/L: 12.1256 
 
 Surface and Volume Properties
  Accessible surface: 424.897  Positive charged surface: 305.74  Negative charged surface: 119.157  Volume: 193.625
  Hydrophobic surface: 311.701  Hydrophilic surface: 113.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs03219620
PUBCHEM-ZINC05167394