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PUBCHEM-ZINC06427853

 MMsINC code: MMs03726682
Type: Neutral
Formula: C21H20N6O2S
SMILES:   S(Cc1nc(O)c2c(n1)cccc2)c1nnc(n1C)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C21H20N6O2S/c1-13(22-19(28)14-8-4-3-5-9-14)18-25-26-21(27(18)2)30-12-17-23-16-11-7-6-10-15(16)20(29)24-17/h3-11,13H,12H2,1-2H3,(H,22,28)(H,23,24,29)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.497 g/mol  logS: -5.87216  SlogP: 3.9683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394827  Sterimol/B1: 2.32211  Sterimol/B2: 2.83251  Sterimol/B3: 4.93404
  Sterimol/B4: 8.0075  Sterimol/L: 22.0358 
 
 Surface and Volume Properties
  Accessible surface: 718.475  Positive charged surface: 414.022  Negative charged surface: 299.335  Volume: 389.375
  Hydrophobic surface: 492.873  Hydrophilic surface: 225.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.