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NCID-ZINC01857616

 MMsINC code: MMs02372596
Type: Neutral
Formula: C9H14N2O4S2
SMILES:   S(SCC(N)C(O)=O)CC(N)C(OCC#C)=O
InChI:   InChI=1/C9H14N2O4S2/c1-2-3-15-9(14)7(11)5-17-16-4-6(10)8(12)13/h1,6-7H,3-5,10-11H2,(H,12,13)/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=48.4198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.353 g/mol  logS: -2.3916  SlogP: -0.716592  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0800582  Sterimol/B1: 2.49255  Sterimol/B2: 2.95741  Sterimol/B3: 4.29441
  Sterimol/B4: 8.65595  Sterimol/L: 13.6276 
 
 Surface and Volume Properties
  Accessible surface: 520.066  Positive charged surface: 274.706  Negative charged surface: 245.36  Volume: 242.125
  Hydrophobic surface: 196.341  Hydrophilic surface: 323.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.