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ASINEX-ZINC01325804

 MMsINC code: MMs00235193
Type: Neutral
Formula: C20H24N2O4S2
SMILES:   S(=O)(=O)(NC1CCCC1)c1ccc(S(=O)(=O)NC2CCc3c2cccc3)cc1
InChI:   InChI=1/C20H24N2O4S2/c23-27(24,21-16-6-2-3-7-16)17-10-12-18(13-11-17)28(25,26)22-20-14-9-15-5-1-4-8-19(15)20/h1,4-5,8,10-13,16,20-22H,2-3,6-7,9,14H2/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.2096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.554 g/mol  logS: -4.1703  SlogP: 2.96877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0629417  Sterimol/B1: 3.13083  Sterimol/B2: 3.87993  Sterimol/B3: 5.36601
  Sterimol/B4: 7.17295  Sterimol/L: 18.5965 
 
 Surface and Volume Properties
  Accessible surface: 666.686  Positive charged surface: 381.259  Negative charged surface: 285.427  Volume: 373
  Hydrophobic surface: 523.59  Hydrophilic surface: 143.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.