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ASINEX-ZINC06678423

 MMsINC code: MMs00442612
Type: Tautomer
Formula: C16H21N3S
SMILES:   S(CCCNCc1ccccc1)c1nc(cc(n1)C)C
InChI:   InChI=1/C16H21N3S/c1-13-11-14(2)19-16(18-13)20-10-6-9-17-12-15-7-4-3-5-8-15/h3-5,7-8,11,17H,6,9-10,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.431 g/mol  logS: -4.27427  SlogP: 3.63184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313473  Sterimol/B1: 1.969  Sterimol/B2: 3.56158  Sterimol/B3: 3.69094
  Sterimol/B4: 6.82902  Sterimol/L: 19.7442 
 
 Surface and Volume Properties
  Accessible surface: 594.717  Positive charged surface: 388.857  Negative charged surface: 205.86  Volume: 299.375
  Hydrophobic surface: 512.44  Hydrophilic surface: 82.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00442611
ASINEX-ZINC06678423