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PUBCHEM-ZINC03619000

 MMsINC code: MMs03023658
Type: Neutral
Formula: C17H22N4O2S
SMILES:   s1c(nnc1NCC1CCCCC1)NC(=O)c1ccccc1OC
InChI:   InChI=1/C17H22N4O2S/c1-23-14-10-6-5-9-13(14)15(22)19-17-21-20-16(24-17)18-11-12-7-3-2-4-8-12/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,18,20)(H,19,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.455 g/mol  logS: -5.91603  SlogP: 3.7912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0150695  Sterimol/B1: 2.48443  Sterimol/B2: 2.84081  Sterimol/B3: 3.31933
  Sterimol/B4: 7.44769  Sterimol/L: 20.3821 
 
 Surface and Volume Properties
  Accessible surface: 622.534  Positive charged surface: 419.414  Negative charged surface: 203.121  Volume: 326.875
  Hydrophobic surface: 512.542  Hydrophilic surface: 109.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.