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ASINEX-ZINC00781709

 MMsINC code: MMs00161482
Type: Neutral
Formula: C24H22N2O2S
SMILES:   s1cccc1C1CC(=O)C2=C(Nc3c(NC2c2cc(OC)ccc2)cccc3)C1
InChI:   InChI=1/C24H22N2O2S/c1-28-17-7-4-6-15(12-17)24-23-20(25-18-8-2-3-9-19(18)26-24)13-16(14-21(23)27)22-10-5-11-29-22/h2-12,16,24-26H,13-14H2,1H3/t16-,24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.518 g/mol  logS: -5.28051  SlogP: 5.8317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.19094  Sterimol/B1: 2.44857  Sterimol/B2: 3.57995  Sterimol/B3: 7.08441
  Sterimol/B4: 7.19837  Sterimol/L: 16.2032 
 
 Surface and Volume Properties
  Accessible surface: 638.193  Positive charged surface: 411.895  Negative charged surface: 226.297  Volume: 381
  Hydrophobic surface: 564.173  Hydrophilic surface: 74.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.