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PUBCHEM-ZINC03077381

 MMsINC code: MMs02990463
Type: Neutral
Formula: C15H22N4O3S
SMILES:   S(CC(=O)N1CCOCC1)c1nc(cc(n1)N1CCOCC1)C
InChI:   InChI=1/C15H22N4O3S/c1-12-10-13(18-2-6-21-7-3-18)17-15(16-12)23-11-14(20)19-4-8-22-9-5-19/h10H,2-9,11H2,1H3

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Potential Energy
Epot(MMFF94)=102.912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.432 g/mol  logS: -3.11248  SlogP: 0.57252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307417  Sterimol/B1: 2.08569  Sterimol/B2: 2.52294  Sterimol/B3: 3.68496
  Sterimol/B4: 8.01161  Sterimol/L: 17.5621 
 
 Surface and Volume Properties
  Accessible surface: 593.684  Positive charged surface: 467.997  Negative charged surface: 125.688  Volume: 312.875
  Hydrophobic surface: 464.883  Hydrophilic surface: 128.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.