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CHEMBLOCK-ZINC01072772

 MMsINC code: MMs00513749
Type: Neutral
Formula: C22H25N3O3S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)NCCc1c2c([nH]c1C)cccc2)c1ccccc1
InChI:   InChI=1/C22H25N3O3S/c1-16-18(19-10-5-6-11-20(19)24-16)13-14-23-22(26)21-12-7-15-25(21)29(27,28)17-8-3-2-4-9-17/h2-6,8-11,21,24H,7,12-15H2,1H3,(H,23,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.526 g/mol  logS: -4.45605  SlogP: 2.98829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047444  Sterimol/B1: 2.14934  Sterimol/B2: 3.24179  Sterimol/B3: 4.47333
  Sterimol/B4: 9.12734  Sterimol/L: 18.9117 
 
 Surface and Volume Properties
  Accessible surface: 689.016  Positive charged surface: 417.723  Negative charged surface: 266.173  Volume: 389.875
  Hydrophobic surface: 588.3  Hydrophilic surface: 100.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.