MMsINC Database Search


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MMsINC code: MMs00931926

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(cc(c1)C)C)c1ccccc1OC)C

InChI:

InChI=1/C18H22N2O4S/c1-13-9-14(2)11-15(10-13)19-18(21)12-20(25(4,22)23)16-7-5-6-8-17(16)24-3/h5-11H,12H2,1-4H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.444 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -4.29309	SlogP: 2.71674	Reactive groups: 0

Topological Properties
Globularity: 0.212128	Sterimol/B1: 2.27883	Sterimol/B2: 4.24731	Sterimol/B3: 5.68498
Sterimol/B4: 7.10768	Sterimol/L: 14.8948

Surface and Volume Properties
Accessible surface: 592.066	Positive charged surface: 364.904	Negative charged surface: 227.161	Volume: 339
Hydrophobic surface: 500.632	Hydrophilic surface: 91.434

Pharmacophoric Properties
Hydrogen bond donors: 1	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.