MMsINC Database Search


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MMsINC code: MMs00282121

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)NC(CC)C)c1ccc(OC)cc1

InChI:

InChI=1/C20H26N2O4S/c1-4-16(2)21-20(23)15-22(14-17-8-6-5-7-9-17)27(24,25)19-12-10-18(26-3)11-13-19/h5-13,16H,4,14-15H2,1-3H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3961 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.14548	SlogP: 3.0672	Reactive groups: 0

Topological Properties
Globularity: 0.0806557	Sterimol/B1: 2.51549	Sterimol/B2: 2.57478	Sterimol/B3: 5.26089
Sterimol/B4: 10.7509	Sterimol/L: 16.7729

Surface and Volume Properties
Accessible surface: 638.263	Positive charged surface: 410.971	Negative charged surface: 227.292	Volume: 376.75
Hydrophobic surface: 516.247	Hydrophilic surface: 122.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.