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PUBCHEM-ZINC05905683

 MMsINC code: MMs03438285
Type: Ionized
Formula: C13H16NO5S2-
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CSCC(=O)[O-]
InChI:   InChI=1/C13H17NO5S2/c1-4-19-13(18)11-7(2)8(3)21-12(11)14-9(15)5-20-6-10(16)17/h4-6H2,1-3H3,(H,14,15)(H,16,17)/p-1

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Potential Energy
Epot(MMFF94)=47.6712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.405 g/mol  logS: -3.98295  SlogP: 0.96324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382032  Sterimol/B1: 2.56342  Sterimol/B2: 3.06062  Sterimol/B3: 3.73378
  Sterimol/B4: 9.94014  Sterimol/L: 14.8777 
 
 Surface and Volume Properties
  Accessible surface: 569.927  Positive charged surface: 312.293  Negative charged surface: 257.634  Volume: 286.375
  Hydrophobic surface: 363.051  Hydrophilic surface: 206.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03438284
PUBCHEM-ZINC05905683