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ASINEX-ZINC00794191

 MMsINC code: MMs00166113
Type: Neutral
Formula: C20H28N2O5S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1
InChI:   InChI=1/C20H28N2O5S/c23-19(17-7-3-4-8-18(17)20(24)25)21-15-9-11-16(12-10-15)28(26,27)22-13-5-1-2-6-14-22/h9-12,17-18H,1-8,13-14H2,(H,21,23)(H,24,25)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.519 g/mol  logS: -3.54807  SlogP: 3.0808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434999  Sterimol/B1: 3.65623  Sterimol/B2: 3.8977  Sterimol/B3: 4.84693
  Sterimol/B4: 5.08524  Sterimol/L: 18.2854 
 
 Surface and Volume Properties
  Accessible surface: 639.807  Positive charged surface: 432.263  Negative charged surface: 207.544  Volume: 372
  Hydrophobic surface: 497.443  Hydrophilic surface: 142.364
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00166114
ASINEX-ZINC00794191