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PUBCHEM-ZINC05415473

 MMsINC code: MMs03261813
Type: Ionized
Formula: C9H14NO4S2-
SMILES:   S1C(SCC1COC(=O)NCC(=O)[O-])(C)C
InChI:   InChI=1/C9H15NO4S2/c1-9(2)15-5-6(16-9)4-14-8(13)10-3-7(11)12/h6H,3-5H2,1-2H3,(H,10,13)(H,11,12)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=15.3281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.346 g/mol  logS: -2.9392  SlogP: 0.0472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586171  Sterimol/B1: 2.94116  Sterimol/B2: 3.62543  Sterimol/B3: 4.25369
  Sterimol/B4: 4.52837  Sterimol/L: 15.3994 
 
 Surface and Volume Properties
  Accessible surface: 476.461  Positive charged surface: 280.898  Negative charged surface: 195.563  Volume: 227.125
  Hydrophobic surface: 226.983  Hydrophilic surface: 249.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03261812
PUBCHEM-ZINC05415473