MMsINC Database Search


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MMsINC code: MMs01607843

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)N1CCc2cc(OC)c(OC)cc2C1

InChI:

InChI=1/C20H24N2O5S/c1-21(2)28(24,25)17-7-5-6-15(10-17)20(23)22-9-8-14-11-18(26-3)19(27-4)12-16(14)13-22/h5-7,10-12H,8-9,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.713 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -3.39111	SlogP: 2.41897	Reactive groups: 0

Topological Properties
Globularity: 0.223242	Sterimol/B1: 2.15292	Sterimol/B2: 5.01529	Sterimol/B3: 6.4267
Sterimol/B4: 7.80992	Sterimol/L: 16.1978

Surface and Volume Properties
Accessible surface: 668.574	Positive charged surface: 491.734	Negative charged surface: 176.839	Volume: 369.625
Hydrophobic surface: 561.399	Hydrophilic surface: 107.175

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.