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PUBCHEM-ZINC03872696

 MMsINC code: MMs03081401
Type: Ionized
Formula: C8H11N2O6S-
SMILES:   SC=1NC(=O)C2(OC(CO)C(O)C(O)C2[O-])N=1
InChI:   InChI=1/C8H11N2O6S/c11-1-2-3(12)4(13)5(14)8(16-2)6(15)9-7(17)10-8/h2-5,11-13H,1H2,(H2,9,10,15,17)/q-1/t2-,3-,4+,5+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=47.8885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.25 g/mol  logS: -1.04725  SlogP: -2.9897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19518  Sterimol/B1: 2.99884  Sterimol/B2: 4.15385  Sterimol/B3: 4.27881
  Sterimol/B4: 6.6677  Sterimol/L: 11.1797 
 
 Surface and Volume Properties
  Accessible surface: 412.691  Positive charged surface: 212.955  Negative charged surface: 199.736  Volume: 200.25
  Hydrophobic surface: 121.838  Hydrophilic surface: 290.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 1  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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Parent related molecule:


MMs03081400
PUBCHEM-ZINC03872696