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ASINEX-ZINC00879134

 MMsINC code: MMs00205053
Type: Neutral
Formula: C20H22N6O3S
SMILES:   S(=O)(=O)(N1CCCCC1C)c1ccc(NC(=O)c2cc(-n3nnnc3)ccc2)cc1
InChI:   InChI=1/C20H22N6O3S/c1-15-5-2-3-12-26(15)30(28,29)19-10-8-17(9-11-19)22-20(27)16-6-4-7-18(13-16)25-14-21-23-24-25/h4,6-11,13-15H,2-3,5,12H2,1H3,(H,22,27)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.501 g/mol  logS: -4.01824  SlogP: 2.4777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375151  Sterimol/B1: 2.40342  Sterimol/B2: 3.17671  Sterimol/B3: 4.92092
  Sterimol/B4: 6.57198  Sterimol/L: 20.8005 
 
 Surface and Volume Properties
  Accessible surface: 661.405  Positive charged surface: 357.328  Negative charged surface: 270.373  Volume: 378
  Hydrophobic surface: 514.432  Hydrophilic surface: 146.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.