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NCID-ZINC01572344

 MMsINC code: MMs02232119
Type: Neutral
Formula: C6H12N2O3S
SMILES:   S(CCC(N)C(=O)N)CC(O)=O
InChI:   InChI=1/C6H12N2O3S/c7-4(6(8)11)1-2-12-3-5(9)10/h4H,1-3,7H2,(H2,8,11)(H,9,10)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=28.5406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.239 g/mol  logS: -0.74995  SlogP: -0.9931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523534  Sterimol/B1: 2.55198  Sterimol/B2: 3.06321  Sterimol/B3: 3.23582
  Sterimol/B4: 4.12443  Sterimol/L: 13.7293 
 
 Surface and Volume Properties
  Accessible surface: 396.46  Positive charged surface: 264.232  Negative charged surface: 132.228  Volume: 168.75
  Hydrophobic surface: 112.111  Hydrophilic surface: 284.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.