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ENAMINE-ZINC06111811

 MMsINC code: MMs01656856
Type: Neutral
Formula: C19H21N3O2S
SMILES:   s1c2N=CN(CC(=O)NC(CC)CC)C(=O)c2cc1-c1ccccc1
InChI:   InChI=1/C19H21N3O2S/c1-3-14(4-2)21-17(23)11-22-12-20-18-15(19(22)24)10-16(25-18)13-8-6-5-7-9-13/h5-10,12,14H,3-4,11H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -5.57246  SlogP: 3.8355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496025  Sterimol/B1: 2.20653  Sterimol/B2: 3.75405  Sterimol/B3: 3.87035
  Sterimol/B4: 7.39729  Sterimol/L: 18.2763 
 
 Surface and Volume Properties
  Accessible surface: 614.562  Positive charged surface: 364.303  Negative charged surface: 250.259  Volume: 337.625
  Hydrophobic surface: 478.739  Hydrophilic surface: 135.823
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.