MMsINC Database Search


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MMsINC code: MMs03657793

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NC(C)C)c1cc(ccc1OC)C

InChI:

InChI=1/C20H26N2O4S/c1-15(2)21-20(23)14-22(13-17-8-6-5-7-9-17)27(24,25)19-12-16(3)10-11-18(19)26-4/h5-12,15H,13-14H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7672 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.41763	SlogP: 2.98552	Reactive groups: 0

Topological Properties
Globularity: 0.207031	Sterimol/B1: 2.90502	Sterimol/B2: 3.10363	Sterimol/B3: 6.32654
Sterimol/B4: 8.98984	Sterimol/L: 15.075

Surface and Volume Properties
Accessible surface: 645.847	Positive charged surface: 416.822	Negative charged surface: 229.025	Volume: 375.125
Hydrophobic surface: 534.242	Hydrophilic surface: 111.605

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.