MMsINC Database Search


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MMsINC code: MMs01509524

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(Oc1ccc(cc1)C#N)=O

InChI:

InChI=1/C18H18N2O4S/c1-3-20(4-2)25(22,23)17-7-5-6-15(12-17)18(21)24-16-10-8-14(13-19)9-11-16/h5-12H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7302 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -4.41785	SlogP: 2.80798	Reactive groups: 0

Topological Properties
Globularity: 0.0478922	Sterimol/B1: 2.45856	Sterimol/B2: 2.52975	Sterimol/B3: 4.99678
Sterimol/B4: 7.44682	Sterimol/L: 19.4115

Surface and Volume Properties
Accessible surface: 606.773	Positive charged surface: 328.154	Negative charged surface: 278.619	Volume: 332.25
Hydrophobic surface: 405.277	Hydrophilic surface: 201.496

Pharmacophoric Properties
Hydrogen bond donors: 0	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.