MMsINC Database Search


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MMsINC code: MMs02749029

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)NCCc1ccc(OC)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5671 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -3.32432	SlogP: 2.06347	Reactive groups: 0

Topological Properties
Globularity: 0.0328148	Sterimol/B1: 2.8012	Sterimol/B2: 3.27723	Sterimol/B3: 4.48096
Sterimol/B4: 6.0062	Sterimol/L: 21.1175

Surface and Volume Properties
Accessible surface: 633.906	Positive charged surface: 400.286	Negative charged surface: 233.62	Volume: 337.125
Hydrophobic surface: 518.853	Hydrophilic surface: 115.053

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.