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ASINEX-ZINC00883773

 MMsINC code: MMs00207154
Type: Neutral
Formula: C20H27N5O4S2
SMILES:   S(CC(=O)NC1CCCC1)c1nnc(n1C)-c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C20H27N5O4S2/c1-24-19(22-23-20(24)30-14-18(26)21-16-4-2-3-5-16)15-6-8-17(9-7-15)31(27,28)25-10-12-29-13-11-25/h6-9,16H,2-5,10-14H2,1H3,(H,21,26)

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Potential Energy
Epot(MMFF94)=83.2739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.599 g/mol  logS: -5.51972  SlogP: 2.0131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243468  Sterimol/B1: 2.08837  Sterimol/B2: 4.03217  Sterimol/B3: 4.14561
  Sterimol/B4: 6.79091  Sterimol/L: 23.5792 
 
 Surface and Volume Properties
  Accessible surface: 746.159  Positive charged surface: 512.899  Negative charged surface: 233.26  Volume: 412.5
  Hydrophobic surface: 565.376  Hydrophilic surface: 180.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.