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ASINEX-ZINC00906354

 MMsINC code: MMs00215147
Type: Neutral
Formula: C21H28N2O5S3
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)CC1OCCC1
InChI:   InChI=1/C21H28N2O5S3/c24-30(25,22-12-2-1-3-13-22)20-8-10-21(11-9-20)31(26,27)23(16-18-6-4-14-28-18)17-19-7-5-15-29-19/h5,7-11,15,18H,1-4,6,12-14,16-17H2/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.662 g/mol  logS: -4.23574  SlogP: 3.559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612981  Sterimol/B1: 2.15199  Sterimol/B2: 3.47218  Sterimol/B3: 5.51652
  Sterimol/B4: 8.35526  Sterimol/L: 19.3934 
 
 Surface and Volume Properties
  Accessible surface: 698.961  Positive charged surface: 433.477  Negative charged surface: 265.483  Volume: 426.25
  Hydrophobic surface: 583.99  Hydrophilic surface: 114.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.