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ASINEX-ZINC00879948

 MMsINC code: MMs00205448
Type: Neutral
Formula: C20H24N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCC1OCCC1)c1ccc(cc1)C)c1ccccc1
InChI:   InChI=1/C20H24N2O4S/c1-16-9-11-17(12-10-16)22(27(24,25)19-7-3-2-4-8-19)15-20(23)21-14-18-6-5-13-26-18/h2-4,7-12,18H,5-6,13-15H2,1H3,(H,21,23)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.488 g/mol  logS: -4.46381  SlogP: 2.48552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810655  Sterimol/B1: 2.18733  Sterimol/B2: 3.25457  Sterimol/B3: 4.75772
  Sterimol/B4: 11.4581  Sterimol/L: 17.4558 
 
 Surface and Volume Properties
  Accessible surface: 667.549  Positive charged surface: 429.206  Negative charged surface: 238.342  Volume: 366.875
  Hydrophobic surface: 573.422  Hydrophilic surface: 94.127
 
 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.