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ASINEX-ZINC00806881

 MMsINC code: MMs00173118
Type: Neutral
Formula: C20H25N3O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1cccnc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C20H25N3O5S/c1-27-18-6-5-17(12-19(18)28-2)29(25,26)23-10-7-16(8-11-23)20(24)22-14-15-4-3-9-21-13-15/h3-6,9,12-13,16H,7-8,10-11,14H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.502 g/mol  logS: -2.39039  SlogP: 2.0823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130887  Sterimol/B1: 2.3113  Sterimol/B2: 4.85411  Sterimol/B3: 5.17929
  Sterimol/B4: 9.68692  Sterimol/L: 17.3679 
 
 Surface and Volume Properties
  Accessible surface: 679.791  Positive charged surface: 501.016  Negative charged surface: 178.775  Volume: 383.375
  Hydrophobic surface: 547.763  Hydrophilic surface: 132.028
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.