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PUBCHEM-ZINC05887690

 MMsINC code: MMs03429892
Type: Neutral
Formula: C12H24N2O4S2
SMILES:   SCC(NCCNC(C(OCC)=O)CS)C(OCC)=O
InChI:   InChI=1/C12H24N2O4S2/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2/h9-10,13-14,19-20H,3-8H2,1-2H3/t9-,10-/m1/s1

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Potential Energy
Epot(MMFF94)=70.3812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.466 g/mol  logS: -2.5721  SlogP: -0.1114  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0779148  Sterimol/B1: 2.53617  Sterimol/B2: 2.93937  Sterimol/B3: 4.8434
  Sterimol/B4: 7.82508  Sterimol/L: 17.379 
 
 Surface and Volume Properties
  Accessible surface: 632.57  Positive charged surface: 443.2  Negative charged surface: 189.369  Volume: 307.875
  Hydrophobic surface: 413.527  Hydrophilic surface: 219.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.