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CHEMBRIDGE-ZINC04540271

 MMsINC code: MMs00771045
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1c2c(CCCC2)c(C#N)c1NC(=O)C(N1CCOCC1)c1ccccc1
InChI:   InChI=1/C21H23N3O2S/c22-14-17-16-8-4-5-9-18(16)27-21(17)23-20(25)19(15-6-2-1-3-7-15)24-10-12-26-13-11-24/h1-3,6-7,19H,4-5,8-13H2,(H,23,25)/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -4.94899  SlogP: 3.60602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0942273  Sterimol/B1: 2.41213  Sterimol/B2: 3.25913  Sterimol/B3: 6.00543
  Sterimol/B4: 9.5902  Sterimol/L: 16.6953 
 
 Surface and Volume Properties
  Accessible surface: 638.714  Positive charged surface: 438.856  Negative charged surface: 199.858  Volume: 362
  Hydrophobic surface: 544.255  Hydrophilic surface: 94.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.