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PUBCHEM-ZINC06869241

 MMsINC code: MMs03883427
Type: Neutral
Formula: C21H25N3OS
SMILES:   s1c(ccc1C(=O)N1CCCCCC1)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C21H25N3OS/c1-2-13-24-17-10-6-5-9-16(17)22-20(24)18-11-12-19(26-18)21(25)23-14-7-3-4-8-15-23/h5-6,9-12H,2-4,7-8,13-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.517 g/mol  logS: -5.68476  SlogP: 5.4574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848068  Sterimol/B1: 2.28339  Sterimol/B2: 2.52698  Sterimol/B3: 5.74332
  Sterimol/B4: 8.46231  Sterimol/L: 17.4003 
 
 Surface and Volume Properties
  Accessible surface: 595.403  Positive charged surface: 389.297  Negative charged surface: 206.105  Volume: 361.5
  Hydrophobic surface: 520.509  Hydrophilic surface: 74.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.