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ASINEX-ZINC01363818

 MMsINC code: MMs00247745
Type: Neutral
Formula: C20H28N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NC1CCCCC1C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C20H28N6O3S/c1-15-5-2-3-7-19(15)22-20(27)16-6-4-12-25(13-16)30(28,29)18-10-8-17(9-11-18)26-14-21-23-24-26/h8-11,14-16,19H,2-7,12-13H2,1H3,(H,22,27)/t15-,16-,19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.549 g/mol  logS: -3.12123  SlogP: 1.7579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628807  Sterimol/B1: 2.39974  Sterimol/B2: 4.51702  Sterimol/B3: 5.74051
  Sterimol/B4: 6.0439  Sterimol/L: 20.007 
 
 Surface and Volume Properties
  Accessible surface: 691.757  Positive charged surface: 412.885  Negative charged surface: 245.149  Volume: 395
  Hydrophobic surface: 543.294  Hydrophilic surface: 148.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.