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CHEMBLOCK-ZINC01097280

 MMsINC code: MMs00516183
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NCCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H25N3O3S/c26-22(23-13-12-18-16-24-21-7-3-2-6-20(18)21)17-8-10-19(11-9-17)29(27,28)25-14-4-1-5-15-25/h2-3,6-11,16,24H,1,4-5,12-15H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -4.31799  SlogP: 3.31497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372212  Sterimol/B1: 2.87659  Sterimol/B2: 3.1151  Sterimol/B3: 4.64779
  Sterimol/B4: 6.15216  Sterimol/L: 21.8055 
 
 Surface and Volume Properties
  Accessible surface: 696.198  Positive charged surface: 427.193  Negative charged surface: 264.286  Volume: 385.25
  Hydrophobic surface: 552.222  Hydrophilic surface: 143.976
 
 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.