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CHEMDIV-ZINC06270105

 MMsINC code: MMs00998277
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NCCn1c2c(cccc2)cc1
InChI:   InChI=1/C22H25N3O3S/c26-22(23-13-17-24-16-12-18-6-2-3-7-21(18)24)19-8-10-20(11-9-19)29(27,28)25-14-4-1-5-15-25/h2-3,6-12,16H,1,4-5,13-15,17H2,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -4.17697  SlogP: 3.5123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380844  Sterimol/B1: 3.39961  Sterimol/B2: 3.65191  Sterimol/B3: 4.11944
  Sterimol/B4: 5.66327  Sterimol/L: 21.6306 
 
 Surface and Volume Properties
  Accessible surface: 694.579  Positive charged surface: 417.592  Negative charged surface: 271.144  Volume: 388
  Hydrophobic surface: 581.317  Hydrophilic surface: 113.262
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.