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ENAMINE-ZINC06206142

 MMsINC code: MMs01659714
Type: Neutral
Formula: C23H27N3O3S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc(NC(=O)Cc2c3c([nH]c2)cccc3)ccc1C
InChI:   InChI=1/C23H27N3O3S/c1-17-10-11-19(15-22(17)30(28,29)26-12-6-2-3-7-13-26)25-23(27)14-18-16-24-21-9-5-4-8-20(18)21/h4-5,8-11,15-16,24H,2-3,6-7,12-14H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.73619  SlogP: 4.22219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795243  Sterimol/B1: 2.1164  Sterimol/B2: 2.57229  Sterimol/B3: 5.78538
  Sterimol/B4: 8.83308  Sterimol/L: 19.098 
 
 Surface and Volume Properties
  Accessible surface: 689.046  Positive charged surface: 440.609  Negative charged surface: 245.31  Volume: 402.125
  Hydrophobic surface: 569.98  Hydrophilic surface: 119.066
 
 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.