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PUBCHEM-ZINC05544689

 MMsINC code: MMs03303206
Type: Neutral
Formula: C11H17N3O7S
SMILES:   S(=O)(=O)(CC)c1n(cnc1C(=O)N)C1OC(CO)C(O)C1O
InChI:   InChI=1/C11H17N3O7S/c1-2-22(19,20)11-6(9(12)18)13-4-14(11)10-8(17)7(16)5(3-15)21-10/h4-5,7-8,10,15-17H,2-3H2,1H3,(H2,12,18)/t5-,7+,8+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.337 g/mol  logS: -0.6319  SlogP: -2.5174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106985  Sterimol/B1: 2.11912  Sterimol/B2: 3.66632  Sterimol/B3: 3.96577
  Sterimol/B4: 8.31203  Sterimol/L: 13.5615 
 
 Surface and Volume Properties
  Accessible surface: 501.427  Positive charged surface: 350.07  Negative charged surface: 151.357  Volume: 268.75
  Hydrophobic surface: 202.377  Hydrophilic surface: 299.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs03303207
PUBCHEM-ZINC05544689