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ENAMINE-ZINC03283471

 MMsINC code: MMs01349285
Type: Ionized
Formula: C19H22N3OS+
SMILES:   s1cc(c2c1N=C(NC2=O)C[NH+]1CCCCC1C)-c1ccccc1
InChI:   InChI=1/C19H21N3OS/c1-13-7-5-6-10-22(13)11-16-20-18(23)17-15(12-24-19(17)21-16)14-8-3-2-4-9-14/h2-4,8-9,12-13H,5-7,10-11H2,1H3,(H,20,21,23)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.0247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.471 g/mol  logS: -5.5377  SlogP: 2.6458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656634  Sterimol/B1: 2.40939  Sterimol/B2: 3.85346  Sterimol/B3: 4.46669
  Sterimol/B4: 6.33476  Sterimol/L: 17.5126 
 
 Surface and Volume Properties
  Accessible surface: 594.766  Positive charged surface: 382.075  Negative charged surface: 212.691  Volume: 331.5
  Hydrophobic surface: 499.073  Hydrophilic surface: 95.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01349284
ENAMINE-ZINC03283471