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ENAMINE-ZINC06832481

 MMsINC code: MMs01701804
Type: Neutral
Formula: C24H22N2OS
SMILES:   s1c2c(nc1CCCC(=O)Nc1ccccc1Cc1ccccc1)cccc2
InChI:   InChI=1/C24H22N2OS/c27-23(15-8-16-24-26-21-13-6-7-14-22(21)28-24)25-20-12-5-4-11-19(20)17-18-9-2-1-3-10-18/h1-7,9-14H,8,15-17H2,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.519 g/mol  logS: -5.81989  SlogP: 5.84844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655993  Sterimol/B1: 2.43125  Sterimol/B2: 2.77937  Sterimol/B3: 5.01293
  Sterimol/B4: 9.21042  Sterimol/L: 18.7853 
 
 Surface and Volume Properties
  Accessible surface: 676.048  Positive charged surface: 390.351  Negative charged surface: 285.697  Volume: 382.625
  Hydrophobic surface: 631.517  Hydrophilic surface: 44.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.