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ASINEX-ZINC00814618

 MMsINC code: MMs00177758
Type: Neutral
Formula: C20H25N3O4S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccncc1)c1cc(C)c(OC)cc1
InChI:   InChI=1/C20H25N3O4S/c1-15-13-18(3-4-19(15)27-2)28(25,26)23-11-7-17(8-12-23)20(24)22-14-16-5-9-21-10-6-16/h3-6,9-10,13,17H,7-8,11-12,14H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9438 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: 0.131954  Sterimol/B1: 2.54378  Sterimol/B2: 2.57853  Sterimol/B3: 6.0959
  Sterimol/B4: 8.15288  Sterimol/L: 17.6992 
 
 Surface and Volume Properties
  Accessible surface: 677.378  Positive charged surface: 484.953  Negative charged surface: 192.424  Volume: 373.625
  Hydrophobic surface: 553.023  Hydrophilic surface: 124.355
 
 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.