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PUBCHEM-ZINC06585563

 MMsINC code: MMs03809887
Type: Neutral
Formula: C12H16N4O4S
SMILES:   S1C2N(CC1)C=Nc1n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H16N4O4S/c17-3-6-8(18)9(19)11(20-6)16-5-13-7-10(16)14-4-15-1-2-21-12(7)15/h4-6,8-9,11-12,17-19H,1-3H2/t6-,8+,9-,11+,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.35 g/mol  logS: -1.14288  SlogP: -0.5936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906178  Sterimol/B1: 2.44983  Sterimol/B2: 3.48852  Sterimol/B3: 3.93338
  Sterimol/B4: 5.59243  Sterimol/L: 14.6011 
 
 Surface and Volume Properties
  Accessible surface: 492.268  Positive charged surface: 373.15  Negative charged surface: 119.118  Volume: 261.625
  Hydrophobic surface: 259.46  Hydrophilic surface: 232.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.