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CHEMDIV-ZINC02304328

 MMsINC code: MMs00873478
Type: Tautomer
Formula: C16H18N2S
SMILES:   s1cccc1-c1nc2c(n1CCCCC)cccc2
InChI:   InChI=1/C16H18N2S/c1-2-3-6-11-18-14-9-5-4-8-13(14)17-16(18)15-10-7-12-19-15/h4-5,7-10,12H,2-3,6,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.4 g/mol  logS: -5.56622  SlogP: 5.2214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678359  Sterimol/B1: 2.6845  Sterimol/B2: 3.55848  Sterimol/B3: 3.81138
  Sterimol/B4: 8.77785  Sterimol/L: 13.9678 
 
 Surface and Volume Properties
  Accessible surface: 516.202  Positive charged surface: 310.681  Negative charged surface: 205.521  Volume: 275.5
  Hydrophobic surface: 471.526  Hydrophilic surface: 44.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00873477
CHEMDIV-ZINC02304328