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VITASM-ZINC04739883

 MMsINC code: MMs03963208
Type: Neutral
Formula: C17H21N3OS
SMILES:   s1cccc1C(=O)Nc1ccc(N2CCN(CC2)CC)cc1
InChI:   InChI=1/C17H21N3OS/c1-2-19-9-11-20(12-10-19)15-7-5-14(6-8-15)18-17(21)16-4-3-13-22-16/h3-8,13H,2,9-12H2,1H3,(H,18,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.441 g/mol  logS: -3.46289  SlogP: 3.1423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347982  Sterimol/B1: 2.29406  Sterimol/B2: 3.50508  Sterimol/B3: 4.38481
  Sterimol/B4: 4.7714  Sterimol/L: 19.8677 
 
 Surface and Volume Properties
  Accessible surface: 577.202  Positive charged surface: 363.573  Negative charged surface: 213.629  Volume: 309.375
  Hydrophobic surface: 499.323  Hydrophilic surface: 77.879
 
 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


MMs03963209
VITASM-ZINC04739883