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ASINEX-ZINC00209319

 MMsINC code: MMs00092770
Type: Tautomer
Formula: C16H19NS
SMILES:   s1cccc1C(NCc1ccccc1)(CC=C)C
InChI:   InChI=1/C16H19NS/c1-3-11-16(2,15-10-7-12-18-15)17-13-14-8-5-4-6-9-14/h3-10,12,17H,1,11,13H2,2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.401 g/mol  logS: -3.71876  SlogP: 4.9071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163327  Sterimol/B1: 2.21605  Sterimol/B2: 3.05412  Sterimol/B3: 5.66678
  Sterimol/B4: 6.22309  Sterimol/L: 13.9741 
 
 Surface and Volume Properties
  Accessible surface: 499.343  Positive charged surface: 273.686  Negative charged surface: 225.657  Volume: 273.5
  Hydrophobic surface: 438.644  Hydrophilic surface: 60.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00092769
ASINEX-ZINC00209319