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NCID-ZINC01634746

 MMsINC code: MMs02278693
Type: Neutral
Formula: C8H12N2O4S
SMILES:   S(CC(N)C(O)=O)C1(CC(=O)NC1=O)C
InChI:   InChI=1/C8H12N2O4S/c1-8(2-5(11)10-7(8)14)15-3-4(9)6(12)13/h4H,2-3,9H2,1H3,(H,12,13)(H,10,11,14)/t4-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=31.4303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.26 g/mol  logS: -1.18747  SlogP: -1.0633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122772  Sterimol/B1: 2.02858  Sterimol/B2: 3.4816  Sterimol/B3: 3.67274
  Sterimol/B4: 5.61535  Sterimol/L: 12.6725 
 
 Surface and Volume Properties
  Accessible surface: 409.617  Positive charged surface: 239.628  Negative charged surface: 169.989  Volume: 194
  Hydrophobic surface: 108.819  Hydrophilic surface: 300.798
 
 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.