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PUBCHEM-ZINC00177363

 MMsINC code: MMs02636589
Type: Neutral
Formula: C15H22N4O2S
SMILES:   S(CC(=O)N1CCCC1)c1nc(cc(n1)N1CCOCC1)C
InChI:   InChI=1/C15H22N4O2S/c1-12-10-13(18-6-8-21-9-7-18)17-15(16-12)22-11-14(20)19-4-2-3-5-19/h10H,2-9,11H2,1H3

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Potential Energy
Epot(MMFF94)=84.0437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.433 g/mol  logS: -3.37338  SlogP: 1.33612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233391  Sterimol/B1: 2.08994  Sterimol/B2: 2.73544  Sterimol/B3: 3.39447
  Sterimol/B4: 7.93802  Sterimol/L: 17.7851 
 
 Surface and Volume Properties
  Accessible surface: 593.037  Positive charged surface: 456.815  Negative charged surface: 136.222  Volume: 306
  Hydrophobic surface: 474.583  Hydrophilic surface: 118.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.