MMsINC Database Search


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MMsINC code: MMs00908128

Type: Neutral
Formula: C₁₇H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c(oc(C(=O)NCC=C)c2C)cc1

InChI:

InChI=1/C17H22N2O4S/c1-5-10-18-17(20)16-12(4)14-11-13(8-9-15(14)23-16)24(21,22)19(6-2)7-3/h5,8-9,11H,1,6-7,10H2,2-4H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2522 kcal/mol

Physical Properties
Molecular Weight: 350.439 g/mol	logS: -4.35394	SlogP: 2.68752	Reactive groups: 0

Topological Properties
Globularity: 0.0485189	Sterimol/B1: 2.30934	Sterimol/B2: 2.93782	Sterimol/B3: 5.48317
Sterimol/B4: 6.23956	Sterimol/L: 18.7183

Surface and Volume Properties
Accessible surface: 605.836	Positive charged surface: 372.376	Negative charged surface: 229.129	Volume: 331.5
Hydrophobic surface: 406.305	Hydrophilic surface: 199.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.