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NCID-ZINC05048589

 MMsINC code: MMs02432744
Type: Neutral
Formula: C8H12N2O4S
SMILES:   S=C1NC=CN1C1OC(CO)C(O)C1O
InChI:   InChI=1/C8H12N2O4S/c11-3-4-5(12)6(13)7(14-4)10-2-1-9-8(10)15/h1-2,4-7,11-13H,3H2,(H,9,15)/t4-,5+,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=92.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.26 g/mol  logS: -0.70467  SlogP: -1.9133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113512  Sterimol/B1: 2.47109  Sterimol/B2: 2.91908  Sterimol/B3: 3.76348
  Sterimol/B4: 6.43753  Sterimol/L: 10.6644 
 
 Surface and Volume Properties
  Accessible surface: 399.923  Positive charged surface: 238.71  Negative charged surface: 161.213  Volume: 192.75
  Hydrophobic surface: 156.468  Hydrophilic surface: 243.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.