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PUBCHEM-ZINC05984586

 MMsINC code: MMs03476997
Type: Neutral
Formula: C18H20N4O2S
SMILES:   S=C1NC(=O)C(\C=N/C(Cc2c3c([nH]c2)cccc3)CC)=C(O)N1C
InChI:   InChI=1/C18H20N4O2S/c1-3-12(8-11-9-20-15-7-5-4-6-13(11)15)19-10-14-16(23)21-18(25)22(2)17(14)24/h4-7,9-10,12,20,24H,3,8H2,1-2H3,(H,21,23,25)/b19-10-/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.45 g/mol  logS: -4.52741  SlogP: 2.67587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154687  Sterimol/B1: 2.82535  Sterimol/B2: 3.29271  Sterimol/B3: 5.35984
  Sterimol/B4: 6.84334  Sterimol/L: 14.3356 
 
 Surface and Volume Properties
  Accessible surface: 562.533  Positive charged surface: 364.725  Negative charged surface: 195.19  Volume: 329.125
  Hydrophobic surface: 358.93  Hydrophilic surface: 203.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.