MMsINC Database Search


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MMsINC code: MMs01607891

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(OCc2ccc(cc2)C#N)cc1

InChI:

InChI=1/C18H18N2O4S/c19-13-15-1-3-16(4-2-15)14-24-17-5-7-18(8-6-17)25(21,22)20-9-11-23-12-10-20/h1-8H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6948 kcal/mol

Physical Properties
Molecular Weight: 358.418 g/mol	logS: -3.75913	SlogP: 2.42458	Reactive groups: 0

Topological Properties
Globularity: 0.0605969	Sterimol/B1: 3.3161	Sterimol/B2: 3.71568	Sterimol/B3: 4.68901
Sterimol/B4: 4.79287	Sterimol/L: 19.8078

Surface and Volume Properties
Accessible surface: 605.498	Positive charged surface: 362.828	Negative charged surface: 242.669	Volume: 325.75
Hydrophobic surface: 452.15	Hydrophilic surface: 153.348

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.