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CHEMDIV-ZINC02721119

 MMsINC code: MMs00886139
Type: Neutral
Formula: C23H27N3O3S2
SMILES:   S(CCNC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C23H27N3O3S2/c1-17-22(20-7-3-4-8-21(20)25-17)30-16-13-24-23(27)18-9-11-19(12-10-18)31(28,29)26-14-5-2-6-15-26/h3-4,7-12,25H,2,5-6,13-16H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.619 g/mol  logS: -5.61775  SlogP: 4.17302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641717  Sterimol/B1: 2.31767  Sterimol/B2: 3.09499  Sterimol/B3: 6.75602
  Sterimol/B4: 7.5653  Sterimol/L: 21.2688 
 
 Surface and Volume Properties
  Accessible surface: 753.401  Positive charged surface: 458.481  Negative charged surface: 290.488  Volume: 424.75
  Hydrophobic surface: 603.837  Hydrophilic surface: 149.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.