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ENAMINE-ZINC03332797

 MMsINC code: MMs01377819
Type: Neutral
Formula: C20H20N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)c1ccccc1)Cc1ccccc1)CC
InChI:   InChI=1/C20H20N4O2S/c1-2-17-23-24-20(27-17)22-19(26)16(13-14-9-5-3-6-10-14)21-18(25)15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H,21,25)(H,22,24,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.472 g/mol  logS: -5.48908  SlogP: 3.08024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037804  Sterimol/B1: 2.50025  Sterimol/B2: 3.86469  Sterimol/B3: 5.61686
  Sterimol/B4: 6.73274  Sterimol/L: 18.6947 
 
 Surface and Volume Properties
  Accessible surface: 640.634  Positive charged surface: 365.12  Negative charged surface: 275.515  Volume: 355
  Hydrophobic surface: 511.059  Hydrophilic surface: 129.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.