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PUBCHEM-ZINC04824377

 MMsINC code: MMs03175736
Type: Neutral
Formula: C13H16N2O4S
SMILES:   S(C)c1nc2c(n1C1OC(CO)C(O)C1O)cccc2
InChI:   InChI=1/C13H16N2O4S/c1-20-13-14-7-4-2-3-5-8(7)15(13)12-11(18)10(17)9(6-16)19-12/h2-5,9-12,16-18H,6H2,1H3/t9-,10+,11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -2.88632  SlogP: 0.4652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134234  Sterimol/B1: 2.24156  Sterimol/B2: 3.52075  Sterimol/B3: 4.59207
  Sterimol/B4: 8.13052  Sterimol/L: 13.6791 
 
 Surface and Volume Properties
  Accessible surface: 499.727  Positive charged surface: 320.4  Negative charged surface: 179.327  Volume: 262.25
  Hydrophobic surface: 319.199  Hydrophilic surface: 180.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03175737
PUBCHEM-ZINC04824377