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ASINEX-ZINC04160509

 MMsINC code: MMs00311976
Type: Neutral
Formula: C20H27N3O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CCCO)NCC(C)C
InChI:   InChI=1/C20H27N3O4S/c1-13(2)11-21-20(28)23(4-3-5-24)12-15-8-14-9-17-18(27-7-6-26-17)10-16(14)22-19(15)25/h8-10,13,24H,3-7,11-12H2,1-2H3,(H,21,28)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.519 g/mol  logS: -4.56574  SlogP: 2.0082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139719  Sterimol/B1: 2.27457  Sterimol/B2: 4.32937  Sterimol/B3: 5.37512
  Sterimol/B4: 8.90035  Sterimol/L: 17.0046 
 
 Surface and Volume Properties
  Accessible surface: 672.092  Positive charged surface: 477.221  Negative charged surface: 194.871  Volume: 383
  Hydrophobic surface: 450.481  Hydrophilic surface: 221.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.