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CHEMBLOCK-ZINC04576690

 MMsINC code: MMs00558450
Type: Neutral
Formula: C24H28N2O3S
SMILES:   S(=O)(=O)(N(CC(O)CN1CCCCC1)c1ccccc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H28N2O3S/c27-23(18-25-15-7-2-8-16-25)19-26(22-11-3-1-4-12-22)30(28,29)24-14-13-20-9-5-6-10-21(20)17-24/h1,3-6,9-14,17,23,27H,2,7-8,15-16,18-19H2/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.565 g/mol  logS: -5.44968  SlogP: 3.8819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732393  Sterimol/B1: 2.527  Sterimol/B2: 3.49929  Sterimol/B3: 4.66478
  Sterimol/B4: 10.1572  Sterimol/L: 18.94 
 
 Surface and Volume Properties
  Accessible surface: 693.255  Positive charged surface: 439.989  Negative charged surface: 243.732  Volume: 409.125
  Hydrophobic surface: 624.005  Hydrophilic surface: 69.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00558451
CHEMBLOCK-ZINC04576690