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ASINEX-ZINC01214691

 MMsINC code: MMs00231374
Type: Neutral
Formula: C21H24N2O3S
SMILES:   s1c2c(CCCC2)c(C(=O)N2CCOCC2)c1NC(=O)c1ccccc1C
InChI:   InChI=1/C21H24N2O3S/c1-14-6-2-3-7-15(14)19(24)22-20-18(16-8-4-5-9-17(16)27-20)21(25)23-10-12-26-13-11-23/h2-3,6-7H,4-5,8-13H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.5 g/mol  logS: -5.21423  SlogP: 3.65996  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718532  Sterimol/B1: 3.32354  Sterimol/B2: 3.90098  Sterimol/B3: 4.49426
  Sterimol/B4: 9.05654  Sterimol/L: 15.7151 
 
 Surface and Volume Properties
  Accessible surface: 620.733  Positive charged surface: 425.923  Negative charged surface: 194.81  Volume: 363.375
  Hydrophobic surface: 563.881  Hydrophilic surface: 56.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.