MMsINC Database Search


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MMsINC code: MMs00282349

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NC(C)c1ccccc1)c1cc(OC)ccc1)C

InChI:

InChI=1/C18H22N2O4S/c1-14(15-8-5-4-6-9-15)19-18(21)13-20(25(3,22)23)16-10-7-11-17(12-16)24-2/h4-12,14H,13H2,1-3H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8978 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.6165	SlogP: 2.4341	Reactive groups: 0

Topological Properties
Globularity: 0.105725	Sterimol/B1: 2.3724	Sterimol/B2: 3.79343	Sterimol/B3: 4.98616
Sterimol/B4: 6.35874	Sterimol/L: 17.1786

Surface and Volume Properties
Accessible surface: 612.412	Positive charged surface: 362.687	Negative charged surface: 249.725	Volume: 338.125
Hydrophobic surface: 493.276	Hydrophilic surface: 119.136

Pharmacophoric Properties
Hydrogen bond donors: 1	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.