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PUBCHEM-ZINC05141416

 MMsINC code: MMs03213059
Type: Neutral
Formula: C12H16N4O3S
SMILES:   S(CC1OC(n2c3ncnc(N)c3cc2)C(O)C1O)C
InChI:   InChI=1/C12H16N4O3S/c1-20-4-7-8(17)9(18)12(19-7)16-3-2-6-10(13)14-5-15-11(6)16/h2-3,5,7-9,12,17-18H,4H2,1H3,(H2,13,14,15)/t7-,8-,9-,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.351 g/mol  logS: -2.49986  SlogP: 0.0912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558358  Sterimol/B1: 2.232  Sterimol/B2: 2.92994  Sterimol/B3: 3.63466
  Sterimol/B4: 6.99752  Sterimol/L: 15.5927 
 
 Surface and Volume Properties
  Accessible surface: 511.68  Positive charged surface: 345.372  Negative charged surface: 161.383  Volume: 261.375
  Hydrophobic surface: 252.56  Hydrophilic surface: 259.12
 
 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


MMs03213060
PUBCHEM-ZINC05141416