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PUBCHEM-ZINC05650659

 MMsINC code: MMs03336972
Type: Neutral
Formula: C12H23N2O4S2-
SMILES:   SCC([N-]CCNC(C(OCC)=O)CS)C(OCC)=O
InChI:   InChI=1/C12H23N2O4S2/c1-3-17-11(15)9(7-19)13-5-6-14-10(8-20)12(16)18-4-2/h9-10,13,19-20H,3-8H2,1-2H3/q-1/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=91.1078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.458 g/mol  logS: -2.59649  SlogP: 0.6727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103008  Sterimol/B1: 2.91229  Sterimol/B2: 3.11609  Sterimol/B3: 5.90061
  Sterimol/B4: 7.23471  Sterimol/L: 17.2289 
 
 Surface and Volume Properties
  Accessible surface: 637.341  Positive charged surface: 434.722  Negative charged surface: 202.619  Volume: 303.125
  Hydrophobic surface: 418.485  Hydrophilic surface: 218.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  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.