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PUBCHEM-ZINC04824374

 MMsINC code: MMs03175735
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)=92.3554 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: 0.137694  Sterimol/B1: 2.24162  Sterimol/B2: 4.16539  Sterimol/B3: 4.21387
  Sterimol/B4: 8.14938  Sterimol/L: 13.6806 
 
 Surface and Volume Properties
  Accessible surface: 497.66  Positive charged surface: 333.547  Negative charged surface: 164.113  Volume: 260.625
  Hydrophobic surface: 335.055  Hydrophilic surface: 162.605
 
 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: no related molecules available.