MMsINC Database Search


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MMsINC code: MMs02122142

Type: Neutral
Formula: C₁₆H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(=O)\C=C\N(C)C)c(O)cc1

InChI:

InChI=1/C16H22N2O4S/c1-17(2)11-8-16(20)14-12-13(6-7-15(14)19)23(21,22)18-9-4-3-5-10-18/h6-8,11-12,19H,3-5,9-10H2,1-2H3/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2665 kcal/mol

Physical Properties
Molecular Weight: 338.428 g/mol	logS: -2.16601	SlogP: 1.8248	Reactive groups: 1

Topological Properties
Globularity: 0.0557373	Sterimol/B1: 2.61976	Sterimol/B2: 3.41765	Sterimol/B3: 4.02887
Sterimol/B4: 8.63268	Sterimol/L: 15.7975

Surface and Volume Properties
Accessible surface: 584.012	Positive charged surface: 408.084	Negative charged surface: 175.928	Volume: 313.5
Hydrophobic surface: 458.394	Hydrophilic surface: 125.618

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.