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PUBCHEM-ZINC04922392

 MMsINC code: MMs03183827
Type: Neutral
Formula: C22H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc2c(cc1)cccc2)C1CCCCC1
InChI:   InChI=1/C22H23N3O2S/c26-20(24-22-23-12-13-28-22)15-25(19-8-2-1-3-9-19)21(27)18-11-10-16-6-4-5-7-17(16)14-18/h4-7,10-14,19H,1-3,8-9,15H2,(H,23,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=295.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.511 g/mol  logS: -6.24184  SlogP: 4.7099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216631  Sterimol/B1: 3.15482  Sterimol/B2: 3.3935  Sterimol/B3: 5.89319
  Sterimol/B4: 9.34789  Sterimol/L: 15.6055 
 
 Surface and Volume Properties
  Accessible surface: 626.237  Positive charged surface: 385.479  Negative charged surface: 230.701  Volume: 365.75
  Hydrophobic surface: 530.778  Hydrophilic surface: 95.459
 
 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.