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ENAMINE-ZINC01465823

 MMsINC code: MMs01241224
Type: Neutral
Formula: C22H19N3OS
SMILES:   s1c2CCCCc2c2c1ncnc2NC(=O)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C22H19N3OS/c26-19(12-15-8-5-7-14-6-1-2-9-16(14)15)25-21-20-17-10-3-4-11-18(17)27-22(20)24-13-23-21/h1-2,5-9,13H,3-4,10-12H2,(H,23,24,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.48 g/mol  logS: -7.86208  SlogP: 4.90441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115471  Sterimol/B1: 2.50518  Sterimol/B2: 3.84294  Sterimol/B3: 6.87841
  Sterimol/B4: 7.11489  Sterimol/L: 16.842 
 
 Surface and Volume Properties
  Accessible surface: 619.611  Positive charged surface: 379.454  Negative charged surface: 225.683  Volume: 348.375
  Hydrophobic surface: 525.752  Hydrophilic surface: 93.859
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.