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CHEMDIV-ZINC00087435

 MMsINC code: MMs00831724
Type: Neutral
Formula: C18H20N2O3S
SMILES:   S(=O)(=O)(N1N=C(CC1c1ccc(cc1)C)c1ccc(OC)cc1)C
InChI:   InChI=1/C18H20N2O3S/c1-13-4-6-15(7-5-13)18-12-17(19-20(18)24(3,21)22)14-8-10-16(23-2)11-9-14/h4-11,18H,12H2,1-3H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=114.245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -3.92191  SlogP: 3.20982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0877365  Sterimol/B1: 2.15372  Sterimol/B2: 2.98221  Sterimol/B3: 4.74944
  Sterimol/B4: 9.52279  Sterimol/L: 17.1933 
 
 Surface and Volume Properties
  Accessible surface: 599.197  Positive charged surface: 370.663  Negative charged surface: 228.534  Volume: 323.625
  Hydrophobic surface: 527.566  Hydrophilic surface: 71.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.