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PUBCHEM-ZINC03874361

 MMsINC code: MMs03082320
Type: Neutral
Formula: C8H13NO4S
SMILES:   S1C2OC(CO)C(O)C(O)C2N=C1C
InChI:   InChI=1/C8H13NO4S/c1-3-9-5-7(12)6(11)4(2-10)13-8(5)14-3/h4-8,10-12H,2H2,1H3/t4-,5-,6+,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=95.2161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.261 g/mol  logS: -0.78529  SlogP: -1.0408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103295  Sterimol/B1: 2.88615  Sterimol/B2: 3.50937  Sterimol/B3: 3.65297
  Sterimol/B4: 5.38812  Sterimol/L: 12.0132 
 
 Surface and Volume Properties
  Accessible surface: 401.598  Positive charged surface: 264.556  Negative charged surface: 137.041  Volume: 185.875
  Hydrophobic surface: 193.772  Hydrophilic surface: 207.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.