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ENAMINE-ZINC03306116

 MMsINC code: MMs01361246
Type: Ionized
Formula: C19H20N3OS+
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)C[NH2+]C2CC2)cc1)C
InChI:   InChI=1/C19H19N3OS/c1-12-2-9-16-17(10-12)24-19(22-16)13-3-5-15(6-4-13)21-18(23)11-20-14-7-8-14/h2-6,9-10,14,20H,7-8,11H2,1H3,(H,21,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.455 g/mol  logS: -5.72659  SlogP: 2.93602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00849131  Sterimol/B1: 2.79301  Sterimol/B2: 3.24742  Sterimol/B3: 4.31977
  Sterimol/B4: 4.41914  Sterimol/L: 22.1778 
 
 Surface and Volume Properties
  Accessible surface: 636.557  Positive charged surface: 392.273  Negative charged surface: 244.284  Volume: 332.125
  Hydrophobic surface: 496.076  Hydrophilic surface: 140.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01361245
ENAMINE-ZINC03306116