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IFLAB-ZINC00135385

 MMsINC code: MMs01974844
Type: Neutral
Formula: C18H23N3O2S
SMILES:   S(CC(O)=O)c1nnc(n1CC(C)=C)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H23N3O2S/c1-12(2)10-21-16(19-20-17(21)24-11-15(22)23)13-6-8-14(9-7-13)18(3,4)5/h6-9H,1,10-11H2,2-5H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=110.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.467 g/mol  logS: -6.71479  SlogP: 4.2618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431115  Sterimol/B1: 2.61051  Sterimol/B2: 2.68065  Sterimol/B3: 4.47679
  Sterimol/B4: 6.9771  Sterimol/L: 18.308 
 
 Surface and Volume Properties
  Accessible surface: 590.734  Positive charged surface: 359.178  Negative charged surface: 231.556  Volume: 333.625
  Hydrophobic surface: 342.144  Hydrophilic surface: 248.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01974845
IFLAB-ZINC00135385