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NCID-ZINC01730225

 MMsINC code: MMs02353205
Type: Neutral
Formula: C8H14N2O4S2
SMILES:   S(CC(=O)NC(C(O)=O)CO)C(=S)N(C)C
InChI:   InChI=1/C8H14N2O4S2/c1-10(2)8(15)16-4-6(12)9-5(3-11)7(13)14/h5,11H,3-4H2,1-2H3,(H,9,12)(H,13,14)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=53.0157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.342 g/mol  logS: -2.14273  SlogP: -0.8722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0538892  Sterimol/B1: 3.4204  Sterimol/B2: 3.49717  Sterimol/B3: 3.54867
  Sterimol/B4: 4.42093  Sterimol/L: 15.4162 
 
 Surface and Volume Properties
  Accessible surface: 479.502  Positive charged surface: 327.389  Negative charged surface: 152.113  Volume: 226
  Hydrophobic surface: 222.291  Hydrophilic surface: 257.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02353206
NCID-ZINC01730225