MMsINC Database Search


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MMsINC code: MMs02771898

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NC(C(=O)NCc1ccc(OC)cc1)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0928 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -4.01484	SlogP: 2.25322	Reactive groups: 0

Topological Properties
Globularity: 0.0754006	Sterimol/B1: 1.99485	Sterimol/B2: 3.57093	Sterimol/B3: 3.82339
Sterimol/B4: 9.33968	Sterimol/L: 16.3682

Surface and Volume Properties
Accessible surface: 641.546	Positive charged surface: 387.455	Negative charged surface: 254.091	Volume: 338.25
Hydrophobic surface: 496.003	Hydrophilic surface: 145.543

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.