MMsINC Database Search


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MMsINC code: MMs01465096

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2cc(ccc2C)C)c(cc1)C

InChI:

InChI=1/C20H24N2O4S/c1-14-4-5-16(3)19(12-14)21-20(23)18-13-17(7-6-15(18)2)27(24,25)22-8-10-26-11-9-22/h4-7,12-13H,8-11H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.029 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.66822	SlogP: 2.88506	Reactive groups: 0

Topological Properties
Globularity: 0.0939236	Sterimol/B1: 2.2312	Sterimol/B2: 5.27744	Sterimol/B3: 6.00489
Sterimol/B4: 6.07447	Sterimol/L: 16.7461

Surface and Volume Properties
Accessible surface: 646.421	Positive charged surface: 417.809	Negative charged surface: 228.612	Volume: 362.25
Hydrophobic surface: 561.333	Hydrophilic surface: 85.088

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.