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NCID-ZINC01634744

 MMsINC code: MMs02278691
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+/m0/s1

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Potential Energy
Epot(MMFF94)=31.9446 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: 0.132143  Sterimol/B1: 2.10657  Sterimol/B2: 2.72715  Sterimol/B3: 4.64383
  Sterimol/B4: 4.72883  Sterimol/L: 12.6721 
 
 Surface and Volume Properties
  Accessible surface: 408.091  Positive charged surface: 236.031  Negative charged surface: 172.06  Volume: 193.75
  Hydrophobic surface: 109.926  Hydrophilic surface: 298.165
 
 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.