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NCID-ZINC05181053

 MMsINC code: MMs02446347
Type: Neutral
Formula: C12H16N4O4S
SMILES:   S(C)c1ncnc2n(cnc12)C1C(O)C(OC1OC)CO
InChI:   InChI=1/C12H16N4O4S/c1-19-12-8(9(18)6(3-17)20-12)16-5-15-7-10(16)13-4-14-11(7)21-2/h4-6,8-9,12,17-18H,3H2,1-2H3/t6-,8+,9+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.35 g/mol  logS: -2.60838  SlogP: -0.0907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856399  Sterimol/B1: 2.46176  Sterimol/B2: 3.0435  Sterimol/B3: 4.77945
  Sterimol/B4: 7.47004  Sterimol/L: 16.5612 
 
 Surface and Volume Properties
  Accessible surface: 533.846  Positive charged surface: 404.048  Negative charged surface: 129.798  Volume: 268.75
  Hydrophobic surface: 321.174  Hydrophilic surface: 212.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.