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ASINEX-ZINC04128464

 MMsINC code: MMs00306622
Type: Neutral
Formula: C24H29N3O2S
SMILES:   S=C(Nc1ccc(cc1C)C)N(CC1=Cc2c(NC1=O)c(ccc2C)C)CCCO
InChI:   InChI=1/C24H29N3O2S/c1-15-6-9-21(18(4)12-15)25-24(30)27(10-5-11-28)14-19-13-20-16(2)7-8-17(3)22(20)26-23(19)29/h6-9,12-13,28H,5,10-11,14H2,1-4H3,(H,25,30)(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.581 g/mol  logS: -6.67803  SlogP: 4.33718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149099  Sterimol/B1: 3.47852  Sterimol/B2: 3.88286  Sterimol/B3: 5.59471
  Sterimol/B4: 8.65733  Sterimol/L: 17.159 
 
 Surface and Volume Properties
  Accessible surface: 691.572  Positive charged surface: 441.388  Negative charged surface: 250.184  Volume: 417.375
  Hydrophobic surface: 557.546  Hydrophilic surface: 134.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.