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PUBCHEM-ZINC04878509

 MMsINC code: MMs03181237
Type: Neutral
Formula: C10H14N2O6S
SMILES:   S(C)C=1NC(=O)N(C2OC(CO)C(O)C2O)C(=O)C=1
InChI:   InChI=1/C10H14N2O6S/c1-19-5-2-6(14)12(10(17)11-5)9-8(16)7(15)4(3-13)18-9/h2,4,7-9,13,15-16H,3H2,1H3,(H,11,17)/t4-,7+,8-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.296 g/mol  logS: -1.21829  SlogP: -1.8184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568791  Sterimol/B1: 3.22294  Sterimol/B2: 3.63235  Sterimol/B3: 4.42025
  Sterimol/B4: 4.74769  Sterimol/L: 14.5763 
 
 Surface and Volume Properties
  Accessible surface: 470.081  Positive charged surface: 294.648  Negative charged surface: 175.433  Volume: 233.375
  Hydrophobic surface: 207.329  Hydrophilic surface: 262.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.