MMsINC Database Search


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MMsINC code: MMs02782521

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(ccc1OC)C)c1ccc(cc1)C(C)C)C

InChI:

InChI=1/C20H26N2O4S/c1-14(2)16-7-9-17(10-8-16)22(27(5,24)25)13-20(23)21-18-12-15(3)6-11-19(18)26-4/h6-12,14H,13H2,1-5H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.096 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -5.32353	SlogP: 3.53172	Reactive groups: 0

Topological Properties
Globularity: 0.114286	Sterimol/B1: 2.26663	Sterimol/B2: 3.80545	Sterimol/B3: 5.47313
Sterimol/B4: 9.58557	Sterimol/L: 17.4733

Surface and Volume Properties
Accessible surface: 666.569	Positive charged surface: 430.839	Negative charged surface: 235.73	Volume: 370.375
Hydrophobic surface: 531.348	Hydrophilic surface: 135.221

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.