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NCID-ZINC05201366

 MMsINC code: MMs02447463
Type: Neutral
Formula: C12H18N2O6S
SMILES:   S(CC)C1C(O)C(OC1N1C=CC(=O)NC1=O)C(O)CO
InChI:   InChI=1/C12H18N2O6S/c1-2-21-10-8(18)9(6(16)5-15)20-11(10)14-4-3-7(17)13-12(14)19/h3-4,6,8-11,15-16,18H,2,5H2,1H3,(H,13,17,19)/t6-,8+,9+,10+,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.35 g/mol  logS: -1.19074  SlogP: -1.3874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863754  Sterimol/B1: 2.37983  Sterimol/B2: 3.23116  Sterimol/B3: 3.52067
  Sterimol/B4: 9.93492  Sterimol/L: 13.806 
 
 Surface and Volume Properties
  Accessible surface: 513.71  Positive charged surface: 348.762  Negative charged surface: 164.948  Volume: 270
  Hydrophobic surface: 249.198  Hydrophilic surface: 264.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.