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PUBCHEM-ZINC05410978

 MMsINC code: MMs03260349
Type: Neutral
Formula: C7H14N2O4S2
SMILES:   S(SCCC(N)C(O)=O)CC(N)C(O)=O
InChI:   InChI=1/C7H14N2O4S2/c8-4(6(10)11)1-2-14-15-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+/m0/s1

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Potential Energy
Epot(MMFF94)=37.3102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.331 g/mol  logS: -1.26239  SlogP: -0.4183  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0764278  Sterimol/B1: 3.32603  Sterimol/B2: 3.5048  Sterimol/B3: 3.67338
  Sterimol/B4: 3.85334  Sterimol/L: 14.2677 
 
 Surface and Volume Properties
  Accessible surface: 452.61  Positive charged surface: 262.031  Negative charged surface: 190.579  Volume: 212.5
  Hydrophobic surface: 102.151  Hydrophilic surface: 350.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.