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ASINEX-ZINC01223460

 MMsINC code: MMs00232336
Type: Neutral
Formula: C21H28N2O5S3
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCC2)cc1)CC1OCCC1
InChI:   InChI=1/C21H28N2O5S3/c24-30(25,22-17-5-1-2-6-17)20-9-11-21(12-10-20)31(26,27)23(15-18-7-3-13-28-18)16-19-8-4-14-29-19/h4,8-12,14,17-18,22H,1-3,5-7,13,15-16H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.662 g/mol  logS: -4.36193  SlogP: 3.6053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724394  Sterimol/B1: 2.73313  Sterimol/B2: 4.36401  Sterimol/B3: 5.10838
  Sterimol/B4: 9.11969  Sterimol/L: 19.2581 
 
 Surface and Volume Properties
  Accessible surface: 711.502  Positive charged surface: 436.151  Negative charged surface: 275.351  Volume: 426
  Hydrophobic surface: 582.237  Hydrophilic surface: 129.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.