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ENAMINE-ZINC03543621

 MMsINC code: MMs01499474
Type: Neutral
Formula: C20H20N4O3S2
SMILES:   s1cc(nc1NC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)-c1ncccc1
InChI:   InChI=1/C20H20N4O3S2/c25-19(23-20-22-18(14-28-20)17-6-2-3-11-21-17)15-7-9-16(10-8-15)29(26,27)24-12-4-1-5-13-24/h2-3,6-11,14H,1,4-5,12-13H2,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.537 g/mol  logS: -4.59979  SlogP: 3.632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281416  Sterimol/B1: 2.50961  Sterimol/B2: 3.97657  Sterimol/B3: 4.1313
  Sterimol/B4: 7.07398  Sterimol/L: 21.3723 
 
 Surface and Volume Properties
  Accessible surface: 680.854  Positive charged surface: 403.246  Negative charged surface: 277.607  Volume: 377
  Hydrophobic surface: 553.961  Hydrophilic surface: 126.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.