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NCID-ZINC01644527

 MMsINC code: MMs02285605
Type: Tautomer
Formula: C19H19NS
SMILES:   s1cc(cc1)CCN(Cc1ccccc1)C(CC#C)C#C
InChI:   InChI=1/C19H19NS/c1-3-8-19(4-2)20(13-11-18-12-14-21-16-18)15-17-9-6-5-7-10-17/h1-2,5-7,9-10,12,14,16,19H,8,11,13,15H2/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.434 g/mol  logS: -4.45867  SlogP: 4.08429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294237  Sterimol/B1: 2.49441  Sterimol/B2: 2.89145  Sterimol/B3: 7.91513
  Sterimol/B4: 8.23173  Sterimol/L: 13.5176 
 
 Surface and Volume Properties
  Accessible surface: 564.044  Positive charged surface: 270.122  Negative charged surface: 293.921  Volume: 313.75
  Hydrophobic surface: 544.504  Hydrophilic surface: 19.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02285604
NCID-ZINC01644527