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PUBCHEM-ZINC05837206

 MMsINC code: MMs03408641
Type: Neutral
Formula: C11H14N4O5S
SMILES:   S(C1OC(CO)C(O)C(O)C1O)C1=NC=NC2=NC=NC12
InChI:   InChI=1/C11H14N4O5S/c16-1-4-6(17)7(18)8(19)11(20-4)21-10-5-9(13-2-12-5)14-3-15-10/h2-8,11,16-19H,1H2/t4-,5+,6+,7+,8+,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.322 g/mol  logS: -1.96303  SlogP: -2.2311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918042  Sterimol/B1: 3.08773  Sterimol/B2: 3.1081  Sterimol/B3: 3.4914
  Sterimol/B4: 6.7901  Sterimol/L: 13.035 
 
 Surface and Volume Properties
  Accessible surface: 489.056  Positive charged surface: 366.781  Negative charged surface: 122.274  Volume: 255.125
  Hydrophobic surface: 173.679  Hydrophilic surface: 315.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.