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PUBCHEM-ZINC02030502

 MMsINC code: MMs02858859
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-/m1/s1

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Potential Energy
Epot(MMFF94)=32.147 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: 0.115392  Sterimol/B1: 3.30276  Sterimol/B2: 3.42727  Sterimol/B3: 3.60026
  Sterimol/B4: 4.15468  Sterimol/L: 11.5214 
 
 Surface and Volume Properties
  Accessible surface: 370.747  Positive charged surface: 213.521  Negative charged surface: 157.226  Volume: 149.5
  Hydrophobic surface: 68.7649  Hydrophilic surface: 301.9821
 
 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.