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PUBCHEM-ZINC05410968

 MMsINC code: MMs03260347
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)=46.844 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: 0.06191  Sterimol/B1: 3.08308  Sterimol/B2: 3.28158  Sterimol/B3: 3.61197
  Sterimol/B4: 4.1389  Sterimol/L: 14.4106 
 
 Surface and Volume Properties
  Accessible surface: 451.156  Positive charged surface: 271.192  Negative charged surface: 179.964  Volume: 212.75
  Hydrophobic surface: 112.275  Hydrophilic surface: 338.881
 
 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.