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PUBCHEM-ZINC03924302

 MMsINC code: MMs03084696
Type: Neutral
Formula: C9H16N2O3S2
SMILES:   S(C(=O)C)CCNC(=O)C(NC(=O)C)CS
InChI:   InChI=1/C9H16N2O3S2/c1-6(12)11-8(5-15)9(14)10-3-4-16-7(2)13/h8,15H,3-5H2,1-2H3,(H,10,14)(H,11,12)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=45.8846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.37 g/mol  logS: -2.31805  SlogP: -0.1832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0286496  Sterimol/B1: 2.41505  Sterimol/B2: 3.05956  Sterimol/B3: 3.13625
  Sterimol/B4: 6.09354  Sterimol/L: 16.9784 
 
 Surface and Volume Properties
  Accessible surface: 506.233  Positive charged surface: 312.397  Negative charged surface: 193.836  Volume: 235.75
  Hydrophobic surface: 315.92  Hydrophilic surface: 190.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.