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NCID-ZINC01704315

 MMsINC code: MMs02333145
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4873 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: 0.144001  Sterimol/B1: 2.57028  Sterimol/B2: 3.65519  Sterimol/B3: 4.77921
  Sterimol/B4: 9.13891  Sterimol/L: 12.2678 
 
 Surface and Volume Properties
  Accessible surface: 487.292  Positive charged surface: 277.147  Negative charged surface: 210.145  Volume: 258
  Hydrophobic surface: 321.653  Hydrophilic surface: 165.639
 
 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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MMs02333144
NCID-ZINC01704315