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NCID-ZINC04706011

 MMsINC code: MMs02394679
Type: Neutral
Formula: C12H13NO6S
SMILES:   s1c2c(nc1C(O)C(O)C(O)C(O)C(O)=O)cccc2
InChI:   InChI=1/C12H13NO6S/c14-7(8(15)10(17)12(18)19)9(16)11-13-5-3-1-2-4-6(5)20-11/h1-4,7-10,14-17H,(H,18,19)/t7-,8-,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=83.1512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.303 g/mol  logS: -1.06105  SlogP: -0.4075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557033  Sterimol/B1: 2.85695  Sterimol/B2: 3.06393  Sterimol/B3: 4.36393
  Sterimol/B4: 4.78511  Sterimol/L: 15.8368 
 
 Surface and Volume Properties
  Accessible surface: 491.789  Positive charged surface: 262.661  Negative charged surface: 229.127  Volume: 246.125
  Hydrophobic surface: 245.698  Hydrophilic surface: 246.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs02394680
NCID-ZINC04706011