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NCID-ZINC04803795

 MMsINC code: MMs02408188
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)=86.0108 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: 0.19383  Sterimol/B1: 2.90998  Sterimol/B2: 3.10041  Sterimol/B3: 3.66109
  Sterimol/B4: 5.52599  Sterimol/L: 11.6534 
 
 Surface and Volume Properties
  Accessible surface: 402.233  Positive charged surface: 285.232  Negative charged surface: 117.001  Volume: 195.875
  Hydrophobic surface: 168.403  Hydrophilic surface: 233.83
 
 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.