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ASINEX-ZINC04128470

 MMsINC code: MMs00306624
Type: Neutral
Formula: C24H29N3O2S
SMILES:   S=C(Nc1ccc(cc1C)C)N(CC1=Cc2cc(C)c(cc2NC1=O)C)CCCO
InChI:   InChI=1/C24H29N3O2S/c1-15-6-7-21(18(4)10-15)26-24(30)27(8-5-9-28)14-20-13-19-11-16(2)17(3)12-22(19)25-23(20)29/h6-7,10-13,28H,5,8-9,14H2,1-4H3,(H,25,29)(H,26,30)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.581 g/mol  logS: -6.99148  SlogP: 4.33718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143949  Sterimol/B1: 2.36352  Sterimol/B2: 3.94185  Sterimol/B3: 5.28277
  Sterimol/B4: 10.02  Sterimol/L: 17.2255 
 
 Surface and Volume Properties
  Accessible surface: 701.547  Positive charged surface: 448.183  Negative charged surface: 253.364  Volume: 419.25
  Hydrophobic surface: 553.342  Hydrophilic surface: 148.205
 
 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.