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ASINEX-ZINC00881333

 MMsINC code: MMs00205932
Type: Neutral
Formula: C20H24N2O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)C(OC)c2ccccc2)cc1
InChI:   InChI=1/C20H24N2O4S/c1-26-19(16-8-4-2-5-9-16)20(23)21-17-10-12-18(13-11-17)27(24,25)22-14-6-3-7-15-22/h2,4-5,8-13,19H,3,6-7,14-15H2,1H3,(H,21,23)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.488 g/mol  logS: -4.16522  SlogP: 3.2829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842571  Sterimol/B1: 2.16052  Sterimol/B2: 2.97833  Sterimol/B3: 4.79018
  Sterimol/B4: 8.67669  Sterimol/L: 16.9974 
 
 Surface and Volume Properties
  Accessible surface: 651.84  Positive charged surface: 429.721  Negative charged surface: 222.119  Volume: 364.375
  Hydrophobic surface: 568.485  Hydrophilic surface: 83.355
 
 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.