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PUBCHEM-ZINC02949160

 MMsINC code: MMs02964999
Type: Neutral
Formula: C19H22N4O2S
SMILES:   S=C1N=C(NCCCCCC(=O)NCc2occc2)c2c(N1)cccc2
InChI:   InChI=1/C19H22N4O2S/c24-17(21-13-14-7-6-12-25-14)10-2-1-5-11-20-18-15-8-3-4-9-16(15)22-19(26)23-18/h3-4,6-9,12H,1-2,5,10-11,13H2,(H,21,24)(H2,20,22,23,26)

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Potential Energy
Epot(MMFF94)=25.1301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -5.4469  SlogP: 3.4694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120117  Sterimol/B1: 2.56496  Sterimol/B2: 2.99849  Sterimol/B3: 3.48084
  Sterimol/B4: 8.81021  Sterimol/L: 22.5078 
 
 Surface and Volume Properties
  Accessible surface: 689.271  Positive charged surface: 402.428  Negative charged surface: 286.844  Volume: 354.875
  Hydrophobic surface: 494.046  Hydrophilic surface: 195.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.