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NCID-ZINC04972904

 MMsINC code: MMs02421673
Type: Neutral
Formula: C3H8N2O4S
SMILES:   S(=O)(=O)(N)CC(N)C(O)=O
InChI:   InChI=1/C3H8N2O4S/c4-2(3(6)7)1-10(5,8)9/h2H,1,4H2,(H,6,7)(H2,5,8,9)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-4.41498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.173 g/mol  logS: 0.52517  SlogP: -2.3132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135858  Sterimol/B1: 2.56857  Sterimol/B2: 2.86528  Sterimol/B3: 3.86041
  Sterimol/B4: 4.13392  Sterimol/L: 9.98699 
 
 Surface and Volume Properties
  Accessible surface: 318.722  Positive charged surface: 185.181  Negative charged surface: 133.541  Volume: 125.25
  Hydrophobic surface: 44.7379  Hydrophilic surface: 273.9841
 
 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


MMs02421674
NCID-ZINC04972904