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PUBCHEM-ZINC04528002

 MMsINC code: MMs03128636
Type: Neutral
Formula: C21H25N3O2S
SMILES:   s1cccc1-c1nc(OCC)nn1C(=O)c1ccc(cc1)CCCCCC
InChI:   InChI=1/C21H25N3O2S/c1-3-5-6-7-9-16-11-13-17(14-12-16)20(25)24-19(18-10-8-15-27-18)22-21(23-24)26-4-2/h8,10-15H,3-7,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -8.37016  SlogP: 5.21657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054614  Sterimol/B1: 3.42258  Sterimol/B2: 4.80001  Sterimol/B3: 5.46468
  Sterimol/B4: 9.03603  Sterimol/L: 19.1492 
 
 Surface and Volume Properties
  Accessible surface: 710.278  Positive charged surface: 446.785  Negative charged surface: 263.493  Volume: 381.375
  Hydrophobic surface: 584.074  Hydrophilic surface: 126.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.