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ASINEX-ZINC00781708

 MMsINC code: MMs00161481
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-/m1/s1

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Potential Energy
Epot(MMFF94)=141.488 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: 0.118051  Sterimol/B1: 2.36222  Sterimol/B2: 3.57145  Sterimol/B3: 4.69558
  Sterimol/B4: 9.98844  Sterimol/L: 16.8139 
 
 Surface and Volume Properties
  Accessible surface: 637.3  Positive charged surface: 412.245  Negative charged surface: 225.055  Volume: 379.625
  Hydrophobic surface: 558.784  Hydrophilic surface: 78.516
 
 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.