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NCID-ZINC01559820

 MMsINC code: MMs02222433
Type: Neutral
Formula: C4H10N2O5S
SMILES:   S(=O)(=O)(NO)CCC(N)C(O)=O
InChI:   InChI=1/C4H10N2O5S/c5-3(4(7)8)1-2-12(10,11)6-9/h3,6,9H,1-2,5H2,(H,7,8)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=36.2337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.199 g/mol  logS: 0.52001  SlogP: -1.903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0872122  Sterimol/B1: 3.23803  Sterimol/B2: 3.44739  Sterimol/B3: 3.68721
  Sterimol/B4: 4.2432  Sterimol/L: 11.7441 
 
 Surface and Volume Properties
  Accessible surface: 365.532  Positive charged surface: 204.079  Negative charged surface: 161.453  Volume: 150.125
  Hydrophobic surface: 65.9005  Hydrophilic surface: 299.6315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.