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ENAMINE-ZINC06847641

 MMsINC code: MMs01704521
Type: Neutral
Formula: C15H18N2OS
SMILES:   s1cccc1CN(CC(=O)Nc1ccccc1C)C
InChI:   InChI=1/C15H18N2OS/c1-12-6-3-4-8-14(12)16-15(18)11-17(2)10-13-7-5-9-19-13/h3-9H,10-11H2,1-2H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.388 g/mol  logS: -3.2199  SlogP: 3.39342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596699  Sterimol/B1: 1.969  Sterimol/B2: 3.60355  Sterimol/B3: 4.06246
  Sterimol/B4: 6.82066  Sterimol/L: 16.3327 
 
 Surface and Volume Properties
  Accessible surface: 526.943  Positive charged surface: 320.072  Negative charged surface: 206.871  Volume: 273.875
  Hydrophobic surface: 488.88  Hydrophilic surface: 38.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01704522
ENAMINE-ZINC06847641