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ASINEX-ZINC00798279

 MMsINC code: MMs00168867
Type: Neutral
Formula: C21H24N2O3S
SMILES:   s1c2c(CCCC2)c(C(=O)N2CCOCC2)c1NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C21H24N2O3S/c1-14-6-8-15(9-7-14)19(24)22-20-18(16-4-2-3-5-17(16)27-20)21(25)23-10-12-26-13-11-23/h6-9H,2-5,10-13H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.2265 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: 0.060336  Sterimol/B1: 3.90361  Sterimol/B2: 4.43981  Sterimol/B3: 5.74174
  Sterimol/B4: 6.52535  Sterimol/L: 17.0522 
 
 Surface and Volume Properties
  Accessible surface: 634.881  Positive charged surface: 428.531  Negative charged surface: 206.35  Volume: 363.75
  Hydrophobic surface: 565.645  Hydrophilic surface: 69.236
 
 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.