MMsINC Database Search


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MMsINC code: MMs01612125

Type: Neutral
Formula: C₁₈H₁₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1)COc1cc(ccc1)C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3702 kcal/mol

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

Topological Properties
Globularity: 0.0783076	Sterimol/B1: 2.25167	Sterimol/B2: 2.963	Sterimol/B3: 5.39156
Sterimol/B4: 8.83557	Sterimol/L: 16.4241

Surface and Volume Properties
Accessible surface: 601.274	Positive charged surface: 361.683	Negative charged surface: 239.591	Volume: 326.375
Hydrophobic surface: 449.57	Hydrophilic surface: 151.704

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.