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NCID-ZINC01623393

 MMsINC code: MMs02270735
Type: Neutral
Formula: C8H16N2O4S2
SMILES:   S(SCC(N)C(OC)=O)CC(N)C(OC)=O
InChI:   InChI=1/C8H16N2O4S2/c1-13-7(11)5(9)3-15-16-4-6(10)8(12)14-2/h5-6H,3-4,9-10H2,1-2H3/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=59.7395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.358 g/mol  logS: -1.88528  SlogP: -0.6316  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0843984  Sterimol/B1: 2.23088  Sterimol/B2: 2.67308  Sterimol/B3: 4.28746
  Sterimol/B4: 6.43269  Sterimol/L: 14.1695 
 
 Surface and Volume Properties
  Accessible surface: 502.75  Positive charged surface: 356.847  Negative charged surface: 145.903  Volume: 234.125
  Hydrophobic surface: 260.49  Hydrophilic surface: 242.26
 
 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.