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PUBCHEM-ZINC06126557

 MMsINC code: MMs03550350
Type: Neutral
Formula: C18H28N4O4S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NCCOC)C1CCCCC1
InChI:   InChI=1/C18H28N4O4S/c1-26-11-9-19-16(24)13-22(14-5-3-2-4-6-14)17(25)8-7-15(23)21-18-20-10-12-27-18/h10,12,14H,2-9,11,13H2,1H3,(H,19,24)(H,20,21,23)

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Potential Energy
Epot(MMFF94)=60.3743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.512 g/mol  logS: -2.67511  SlogP: 1.7857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495639  Sterimol/B1: 3.0274  Sterimol/B2: 3.46668  Sterimol/B3: 4.11918
  Sterimol/B4: 8.11252  Sterimol/L: 21.2822 
 
 Surface and Volume Properties
  Accessible surface: 696.912  Positive charged surface: 529.329  Negative charged surface: 167.583  Volume: 373.375
  Hydrophobic surface: 553.78  Hydrophilic surface: 143.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.