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PUBCHEM-ZINC05386249

 MMsINC code: MMs03254909
Type: Neutral
Formula: C13H14N6O5S
SMILES:   S=C1NC(=O)Nc2n(c3ncnc(N)c3c12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C13H14N6O5S/c14-8-4-5-10(17-13(23)18-11(5)25)19(9(4)16-2-15-8)12-7(22)6(21)3(1-20)24-12/h2-3,6-7,12,20-22H,1H2,(H2,14,15,16)(H2,17,18,23,25)/t3-,6+,7+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.358 g/mol  logS: -3.423  SlogP: -1.4689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115179  Sterimol/B1: 2.31628  Sterimol/B2: 4.12887  Sterimol/B3: 4.25807
  Sterimol/B4: 8.98293  Sterimol/L: 14.2183 
 
 Surface and Volume Properties
  Accessible surface: 522.348  Positive charged surface: 350.678  Negative charged surface: 165.699  Volume: 289.375
  Hydrophobic surface: 141.018  Hydrophilic surface: 381.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.