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ENAMINE-ZINC02644461

 MMsINC code: MMs01271091
Type: Ionized
Formula: C19H22N3O2S+
SMILES:   s1cc(c2c1N=C(NC2=O)C[NH+]1CC(OC(C1)C)C)-c1ccccc1
InChI:   InChI=1/C19H21N3O2S/c1-12-8-22(9-13(2)24-12)10-16-20-18(23)17-15(11-25-19(17)21-16)14-6-4-3-5-7-14/h3-7,11-13H,8-10H2,1-2H3,(H,20,21,23)/p+1/t12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -5.40224  SlogP: 1.8806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508283  Sterimol/B1: 3.29326  Sterimol/B2: 3.377  Sterimol/B3: 4.37445
  Sterimol/B4: 5.2293  Sterimol/L: 18.6598 
 
 Surface and Volume Properties
  Accessible surface: 608.824  Positive charged surface: 393.512  Negative charged surface: 215.312  Volume: 342.75
  Hydrophobic surface: 476.604  Hydrophilic surface: 132.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01271090
ENAMINE-ZINC02644461