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ASINEX-ZINC00814617

 MMsINC code: MMs00177757
Type: Neutral
Formula: C20H25N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1cccnc1)c1cc(C)c(OC)cc1
InChI:   InChI=1/C20H25N3O4S/c1-15-12-18(5-6-19(15)27-2)28(25,26)23-10-7-17(8-11-23)20(24)22-14-16-4-3-9-21-13-16/h3-6,9,12-13,17H,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)=52.7684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -2.50048  SlogP: 2.38212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134592  Sterimol/B1: 2.52988  Sterimol/B2: 2.64723  Sterimol/B3: 6.07554
  Sterimol/B4: 8.2779  Sterimol/L: 17.6165 
 
 Surface and Volume Properties
  Accessible surface: 674.8  Positive charged surface: 477.587  Negative charged surface: 197.213  Volume: 374
  Hydrophobic surface: 550.992  Hydrophilic surface: 123.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.