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ASINEX-ZINC05015806

MMsINC code: MMs00436071

Type: Neutral
Formula: C20H27N3O3S
SMILES:   S(CC(=O)NC1CCCCC1C)C1=Nc2c(cccc2)C(=O)N1CCOC
InChI:   InChI=1/C20H27N3O3S/c1-14-7-3-5-9-16(14)21-18(24)13-27-20-22-17-10-6-4-8-15(17)19(25)23(20)11-12-26-2/h4,6,8,10,14,16H,3,5,7,9,11-13H2,1-2H3,(H,21,24)/t14-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.1574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.52 g/mol  logS: -5.12142  SlogP: 3.2044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539597  Sterimol/B1: 2.40295  Sterimol/B2: 4.61761  Sterimol/B3: 4.85772
  Sterimol/B4: 8.02986  Sterimol/L: 17.5682 
 
 Surface and Volume Properties
  Accessible surface: 681.323  Positive charged surface: 503.475  Negative charged surface: 177.848  Volume: 376.5
  Hydrophobic surface: 567.178  Hydrophilic surface: 114.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.