MMsINC Database Search


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MMsINC code: MMs02525674

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NCCC(=O)NC(C)c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C18H22N2O4S/c1-14(15-6-4-3-5-7-15)20-18(21)12-13-19-25(22,23)17-10-8-16(24-2)9-11-17/h3-11,14,19H,12-13H2,1-2H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.071 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.42284	SlogP: 2.3365	Reactive groups: 0

Topological Properties
Globularity: 0.0712169	Sterimol/B1: 2.09524	Sterimol/B2: 5.38366	Sterimol/B3: 5.68443
Sterimol/B4: 6.25922	Sterimol/L: 17.9355

Surface and Volume Properties
Accessible surface: 645.219	Positive charged surface: 391.761	Negative charged surface: 253.458	Volume: 338.125
Hydrophobic surface: 496.038	Hydrophilic surface: 149.181

Pharmacophoric Properties
Hydrogen bond donors: 2	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.