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PUBCHEM-ZINC06495394

 MMsINC code: MMs03768042
Type: Neutral
Formula: C11H14N4O4S
SMILES:   S(C1OC(C)C(O)C(O)C1O)C1=NC=NC2=NC=NC12
InChI:   InChI=1/C11H14N4O4S/c1-4-6(16)7(17)8(18)11(19-4)20-10-5-9(13-2-12-5)14-3-15-10/h2-8,11,16-18H,1H3/t4-,5-,6-,7-,8-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.323 g/mol  logS: -2.49278  SlogP: -1.2035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100279  Sterimol/B1: 2.40187  Sterimol/B2: 2.58105  Sterimol/B3: 4.4137
  Sterimol/B4: 6.04592  Sterimol/L: 13.0881 
 
 Surface and Volume Properties
  Accessible surface: 464.349  Positive charged surface: 327.003  Negative charged surface: 137.346  Volume: 247.625
  Hydrophobic surface: 161.023  Hydrophilic surface: 303.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  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.