MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01449323

Type: Neutral
Formula: C₁₈H₂₂N₂O₄S

SMILES:

S(=O)(=O)(NC(COC)C)c1ccc(NC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C18H22N2O4S/c1-13-6-4-5-7-17(13)18(21)19-15-8-10-16(11-9-15)25(22,23)20-14(2)12-24-3/h4-11,14,20H,12H2,1-3H3,(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7111 kcal/mol

Physical Properties
Molecular Weight: 362.45 g/mol	logS: -4.13662	SlogP: 2.56052	Reactive groups: 0

Topological Properties
Globularity: 0.0505352	Sterimol/B1: 3.26538	Sterimol/B2: 3.4583	Sterimol/B3: 4.78027
Sterimol/B4: 6.74426	Sterimol/L: 19.1045

Surface and Volume Properties
Accessible surface: 620.19	Positive charged surface: 394.375	Negative charged surface: 225.816	Volume: 338.75
Hydrophobic surface: 496.228	Hydrophilic surface: 123.962

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.