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ASINEX-ZINC00798722

 MMsINC code: MMs00169114
Type: Neutral
Formula: C20H24N2O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(OCC(=O)NC(C)c2ccccc2)cc1
InChI:   InChI=1/C20H24N2O4S/c1-16(17-7-3-2-4-8-17)21-20(23)15-26-18-9-11-19(12-10-18)27(24,25)22-13-5-6-14-22/h2-4,7-12,16H,5-6,13-15H2,1H3,(H,21,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.488 g/mol  logS: -4.16888  SlogP: 2.8228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493094  Sterimol/B1: 2.39641  Sterimol/B2: 4.11133  Sterimol/B3: 4.20638
  Sterimol/B4: 6.91022  Sterimol/L: 19.0241 
 
 Surface and Volume Properties
  Accessible surface: 679.071  Positive charged surface: 414.245  Negative charged surface: 264.826  Volume: 366.5
  Hydrophobic surface: 553.102  Hydrophilic surface: 125.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.