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ASINEX-ZINC04848337

 MMsINC code: MMs00378723
Type: Neutral
Formula: C20H26N4O4S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(Cc1ccc(OC)cc1)CC(=O)NC(C)C
InChI:   InChI=1/C20H26N4O4S/c1-14(2)22-18(26)13-24(12-15-4-6-16(28-3)7-5-15)19(27)9-8-17(25)23-20-21-10-11-29-20/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,22,26)(H,21,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.518 g/mol  logS: -3.53403  SlogP: 2.6902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912975  Sterimol/B1: 3.79802  Sterimol/B2: 3.97174  Sterimol/B3: 4.32852
  Sterimol/B4: 10.1366  Sterimol/L: 18.9583 
 
 Surface and Volume Properties
  Accessible surface: 727.387  Positive charged surface: 494.397  Negative charged surface: 232.99  Volume: 395.625
  Hydrophobic surface: 539.612  Hydrophilic surface: 187.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.