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ASINEX-ZINC00920903

 MMsINC code: MMs00220989
Type: Neutral
Formula: C20H24N2O4S2
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(S(=O)(=O)NC2CCc3c2cccc3)cc1
InChI:   InChI=1/C20H24N2O4S2/c23-27(24,21-20-13-8-16-6-2-3-7-19(16)20)17-9-11-18(12-10-17)28(25,26)22-14-4-1-5-15-22/h2-3,6-7,9-12,20-21H,1,4-5,8,13-15H2/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.554 g/mol  logS: -4.04411  SlogP: 2.92247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053439  Sterimol/B1: 3.13755  Sterimol/B2: 4.30353  Sterimol/B3: 4.82682
  Sterimol/B4: 5.70626  Sterimol/L: 19.4069 
 
 Surface and Volume Properties
  Accessible surface: 655.118  Positive charged surface: 382.829  Negative charged surface: 272.289  Volume: 371.875
  Hydrophobic surface: 532.388  Hydrophilic surface: 122.73
 
 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.