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NCID-ZINC03954014

 MMsINC code: MMs02382149
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+/m1/s1

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Potential Energy
Epot(MMFF94)=92.2456 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: 0.0530348  Sterimol/B1: 2.77371  Sterimol/B2: 3.20394  Sterimol/B3: 3.28473
  Sterimol/B4: 4.70754  Sterimol/L: 15.9615 
 
 Surface and Volume Properties
  Accessible surface: 489.822  Positive charged surface: 269.708  Negative charged surface: 220.115  Volume: 246.375
  Hydrophobic surface: 255.59  Hydrophilic surface: 234.232
 
 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


MMs02382150
NCID-ZINC03954014