MMsINC Database Search


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MMsINC code: MMs00104764

Type: Neutral
Formula: C₁₈H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C18H22N2O3S/c1-4-20(5-2)24(22,23)17-8-6-7-15(13-17)18(21)19-16-11-9-14(3)10-12-16/h6-13H,4-5H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.503 kcal/mol

Physical Properties
Molecular Weight: 346.451 g/mol	logS: -4.39677	SlogP: 3.27782	Reactive groups: 0

Topological Properties
Globularity: 0.0320155	Sterimol/B1: 2.42086	Sterimol/B2: 2.52011	Sterimol/B3: 5.23626
Sterimol/B4: 7.50041	Sterimol/L: 18.7881

Surface and Volume Properties
Accessible surface: 601.344	Positive charged surface: 345.357	Negative charged surface: 255.988	Volume: 332.875
Hydrophobic surface: 471.471	Hydrophilic surface: 129.873

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.