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CHEMBLOCK-ZINC01072234

 MMsINC code: MMs00513650
Type: Neutral
Formula: C24H30N2O3S
SMILES:   S(=O)(=O)(NCCc1c2cc(OC)ccc2[nH]c1C)c1ccc(cc1)C1CCCCC1
InChI:   InChI=1/C24H30N2O3S/c1-17-22(23-16-20(29-2)10-13-24(23)26-17)14-15-25-30(27,28)21-11-8-19(9-12-21)18-6-4-3-5-7-18/h8-13,16,18,25-26H,3-7,14-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.581 g/mol  logS: -6.65388  SlogP: 5.05359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109068  Sterimol/B1: 2.57017  Sterimol/B2: 4.21132  Sterimol/B3: 5.87065
  Sterimol/B4: 9.57736  Sterimol/L: 16.232 
 
 Surface and Volume Properties
  Accessible surface: 737.559  Positive charged surface: 489.585  Negative charged surface: 242.979  Volume: 414.75
  Hydrophobic surface: 616.522  Hydrophilic surface: 121.037
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.