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PUBCHEM-ZINC05012453

 MMsINC code: MMs03189361
Type: Neutral
Formula: C12H18N6O3S
SMILES:   S(CC1OC(n2c3nc(nc(N)c3nc2)N)C(O)C1O)CC
InChI:   InChI=1/C12H18N6O3S/c1-2-22-3-5-7(19)8(20)11(21-5)18-4-15-6-9(13)16-12(14)17-10(6)18/h4-5,7-8,11,19-20H,2-3H2,1H3,(H4,13,14,16,17)/t5-,7+,8+,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.381 g/mol  logS: -2.80693  SlogP: -0.5415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083473  Sterimol/B1: 2.70484  Sterimol/B2: 2.81727  Sterimol/B3: 4.65673
  Sterimol/B4: 6.54093  Sterimol/L: 16.6628 
 
 Surface and Volume Properties
  Accessible surface: 565.391  Positive charged surface: 438.359  Negative charged surface: 127.032  Volume: 283.375
  Hydrophobic surface: 236.008  Hydrophilic surface: 329.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03189362
PUBCHEM-ZINC05012453