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ASINEX-ZINC00883158

 MMsINC code: MMs00206905
Type: Neutral
Formula: C24H33N3O2S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)C1CCCCC1)NC1CCCCC1
InChI:   InChI=1/C24H33N3O2S/c1-29-21-13-12-17-14-18(23(28)26-22(17)15-21)16-27(20-10-6-3-7-11-20)24(30)25-19-8-4-2-5-9-19/h12-15,19-20H,2-11,16H2,1H3,(H,25,30)(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.613 g/mol  logS: -6.57882  SlogP: 4.8726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11058  Sterimol/B1: 3.42413  Sterimol/B2: 4.72759  Sterimol/B3: 5.65972
  Sterimol/B4: 7.71141  Sterimol/L: 17.5053 
 
 Surface and Volume Properties
  Accessible surface: 691.643  Positive charged surface: 501.042  Negative charged surface: 190.601  Volume: 420
  Hydrophobic surface: 588.219  Hydrophilic surface: 103.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.