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PUBCHEM-ZINC06534110

 MMsINC code: MMs03786051
Type: Neutral
Formula: C16H19N3OS
SMILES:   s1cccc1C(=O)N1CCN(CC1)Cc1ccc(N)cc1
InChI:   InChI=1/C16H19N3OS/c17-14-5-3-13(4-6-14)12-18-7-9-19(10-8-18)16(20)15-2-1-11-21-15/h1-6,11H,7-10,12,17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.414 g/mol  logS: -2.7672  SlogP: 2.5547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554899  Sterimol/B1: 3.20044  Sterimol/B2: 3.77607  Sterimol/B3: 4.01371
  Sterimol/B4: 4.10124  Sterimol/L: 17.2536 
 
 Surface and Volume Properties
  Accessible surface: 542.264  Positive charged surface: 345.428  Negative charged surface: 196.836  Volume: 291.75
  Hydrophobic surface: 439.49  Hydrophilic surface: 102.774
 
 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


MMs03786052
PUBCHEM-ZINC06534110