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PUBCHEM-ZINC05834810

 MMsINC code: MMs03407440
Type: Neutral
Formula: C14H21N5O2S
SMILES:   S(CC(C)C)C1CC(n2c3ncnc(N)c3nc2)C(O)C1O
InChI:   InChI=1/C14H21N5O2S/c1-7(2)4-22-9-3-8(11(20)12(9)21)19-6-18-10-13(15)16-5-17-14(10)19/h5-9,11-12,20-21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,9+,11+,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.421 g/mol  logS: -3.06625  SlogP: 0.9284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061044  Sterimol/B1: 2.11619  Sterimol/B2: 3.23317  Sterimol/B3: 3.8913
  Sterimol/B4: 6.56439  Sterimol/L: 17.7796 
 
 Surface and Volume Properties
  Accessible surface: 567.802  Positive charged surface: 418.388  Negative charged surface: 149.414  Volume: 298.5
  Hydrophobic surface: 269.338  Hydrophilic surface: 298.464
 
 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: no related molecules available.