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CHEMDIV-ZINC05026272

 MMsINC code: MMs00979946
Type: Neutral
Formula: C20H28N2O5S
SMILES:   S(=O)(=O)(NC1CCC(CC1)C)c1cc2CCN(c2cc1)C(=O)CCCC(O)=O
InChI:   InChI=1/C20H28N2O5S/c1-14-5-7-16(8-6-14)21-28(26,27)17-9-10-18-15(13-17)11-12-22(18)19(23)3-2-4-20(24)25/h9-10,13-14,16,21H,2-8,11-12H2,1H3,(H,24,25)/t14-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.519 g/mol  logS: -3.45064  SlogP: 2.68757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544243  Sterimol/B1: 2.45083  Sterimol/B2: 3.22757  Sterimol/B3: 5.66256
  Sterimol/B4: 6.853  Sterimol/L: 21.6249 
 
 Surface and Volume Properties
  Accessible surface: 672.031  Positive charged surface: 448.732  Negative charged surface: 223.299  Volume: 378.25
  Hydrophobic surface: 461.17  Hydrophilic surface: 210.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00979947
CHEMDIV-ZINC05026272