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PUBCHEM-ZINC05579937

 MMsINC code: MMs03313107
Type: Neutral
Formula: C15H20N4O3S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(cc1)C(=O)Nc1n[nH]c(c1)C
InChI:   InChI=1/C15H20N4O3S/c1-4-19(5-2)23(21,22)13-8-6-12(7-9-13)15(20)16-14-10-11(3)17-18-14/h6-10H,4-5H2,1-3H3,(H2,16,17,18,20)

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Potential Energy
Epot(MMFF94)=37.4765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.416 g/mol  logS: -2.98354  SlogP: 2.00092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460975  Sterimol/B1: 2.3739  Sterimol/B2: 2.51554  Sterimol/B3: 5.38463
  Sterimol/B4: 5.88614  Sterimol/L: 18.1616 
 
 Surface and Volume Properties
  Accessible surface: 570.951  Positive charged surface: 339.924  Negative charged surface: 231.027  Volume: 308.25
  Hydrophobic surface: 355.967  Hydrophilic surface: 214.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.