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ASINEX-ZINC00934068

 MMsINC code: MMs00226177
Type: Neutral
Formula: C26H32N2O4S3
SMILES:   s1cccc1CN(S(=O)(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)CC)cc1)C1CCCCC
1
InChI:   InChI=1/C26H32N2O4S3/c1-2-27(20-22-10-5-3-6-11-22)34(29,30)25-15-17-26(18-16-25)35(31,32)28(21-24-14-9-19-33-24)23-12-7-4-8-13-23/h3,5-6,9-11,14-19,23H,2,4,7-8,12-13,20-21H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.0018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.75 g/mol  logS: -6.35282  SlogP: 6.0153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977964  Sterimol/B1: 2.49398  Sterimol/B2: 3.40332  Sterimol/B3: 7.43808
  Sterimol/B4: 7.6436  Sterimol/L: 19.5603 
 
 Surface and Volume Properties
  Accessible surface: 742.908  Positive charged surface: 425.88  Negative charged surface: 317.028  Volume: 481.75
  Hydrophobic surface: 613.281  Hydrophilic surface: 129.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.