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PUBCHEM-ZINC06523510

 MMsINC code: MMs03781631
Type: Neutral
Formula: C12H14N4O2S
SMILES:   s1c(cnc1N\N=C\c1c(O)c(ncc1CO)C)C
InChI:   InChI=1/C12H14N4O2S/c1-7-3-14-12(19-7)16-15-5-10-9(6-17)4-13-8(2)11(10)18/h3-5,17-18H,6H2,1-2H3,(H,14,16)/b15-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.336 g/mol  logS: -1.25599  SlogP: 2.06524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107554  Sterimol/B1: 2.40685  Sterimol/B2: 2.56383  Sterimol/B3: 4.78034
  Sterimol/B4: 5.46415  Sterimol/L: 15.4889 
 
 Surface and Volume Properties
  Accessible surface: 511.615  Positive charged surface: 361.491  Negative charged surface: 150.124  Volume: 254.25
  Hydrophobic surface: 356.575  Hydrophilic surface: 155.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.