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ASINEX-ZINC00934092

 MMsINC code: MMs00226189
Type: Neutral
Formula: C22H27N5O3S
SMILES:   S(=O)(=O)(N(Cc1ccc(cc1)C)C1CCCCC1)c1cc(OC)c(-n2nnnc2)cc1
InChI:   InChI=1/C22H27N5O3S/c1-17-8-10-18(11-9-17)15-27(19-6-4-3-5-7-19)31(28,29)20-12-13-21(22(14-20)30-2)26-16-23-24-25-26/h8-14,16,19H,3-7,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.556 g/mol  logS: -4.73023  SlogP: 3.76932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866714  Sterimol/B1: 3.02265  Sterimol/B2: 3.99959  Sterimol/B3: 4.03907
  Sterimol/B4: 8.7869  Sterimol/L: 18.5301 
 
 Surface and Volume Properties
  Accessible surface: 673.402  Positive charged surface: 415.69  Negative charged surface: 224.304  Volume: 409.25
  Hydrophobic surface: 581.543  Hydrophilic surface: 91.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.