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PUBCHEM-ZINC04824379

 MMsINC code: MMs03175738
Type: Neutral
Formula: C13H16N2O4S
SMILES:   S(C)c1nc2c(n1C1OC(CO)C(O)C1O)cccc2
InChI:   InChI=1/C13H16N2O4S/c1-20-13-14-7-4-2-3-5-8(7)15(13)12-11(18)10(17)9(6-16)19-12/h2-5,9-12,16-18H,6H2,1H3/t9-,10+,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=113.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -2.88632  SlogP: 0.4652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0885791  Sterimol/B1: 3.17113  Sterimol/B2: 3.32486  Sterimol/B3: 3.46374
  Sterimol/B4: 7.86542  Sterimol/L: 12.8602 
 
 Surface and Volume Properties
  Accessible surface: 482.273  Positive charged surface: 315.091  Negative charged surface: 167.182  Volume: 259.5
  Hydrophobic surface: 305.405  Hydrophilic surface: 176.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.