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NCID-ZINC04803794

 MMsINC code: MMs02408187
Type: Neutral
Formula: C8H14N2O4S
SMILES:   S=C1NC2C(OC(CO)C(O)C2O)N1C
InChI:   InChI=1/C8H14N2O4S/c1-10-7-4(9-8(10)15)6(13)5(12)3(2-11)14-7/h3-7,11-13H,2H2,1H3,(H,9,15)/t3-,4+,5+,6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=67.8654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.276 g/mol  logS: -0.66535  SlogP: -2.3861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207366  Sterimol/B1: 3.17944  Sterimol/B2: 3.19772  Sterimol/B3: 4.4821
  Sterimol/B4: 6.4084  Sterimol/L: 10.7806 
 
 Surface and Volume Properties
  Accessible surface: 412.972  Positive charged surface: 298.44  Negative charged surface: 114.532  Volume: 200.375
  Hydrophobic surface: 193.26  Hydrophilic surface: 219.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.