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PUBCHEM-ZINC04824377

 MMsINC code: MMs03175737
Type: Ionized
Formula: C13H15N2O4S-
SMILES:   S(C)c1nc2c(n1C1OC(CO)C(O)C1[O-])cccc2
InChI:   InChI=1/C13H15N2O4S/c1-20-13-14-7-4-2-3-5-8(7)15(13)12-11(18)10(17)9(6-16)19-12/h2-5,9-12,16-17H,6H2,1H3/q-1/t9-,10+,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=61.5875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.339 g/mol  logS: -2.95784  SlogP: 0.9034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116609  Sterimol/B1: 2.22786  Sterimol/B2: 3.46168  Sterimol/B3: 4.19881
  Sterimol/B4: 8.75989  Sterimol/L: 13.6889 
 
 Surface and Volume Properties
  Accessible surface: 484.835  Positive charged surface: 277.28  Negative charged surface: 207.555  Volume: 257.375
  Hydrophobic surface: 341.74  Hydrophilic surface: 143.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 1  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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Parent related molecule:


MMs03175736
PUBCHEM-ZINC04824377