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MMsINC code: MMs01172076

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(Oc1ccc(cc1)CN(Cc1ccccc1)C(=O)NC(C)(C)C)(=O)(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.207 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.28924	SlogP: 4.0681	Reactive groups: 0

Topological Properties
Globularity: 0.0826076	Sterimol/B1: 2.2202	Sterimol/B2: 3.00513	Sterimol/B3: 4.92499
Sterimol/B4: 9.21537	Sterimol/L: 16.9367

Surface and Volume Properties
Accessible surface: 640.236	Positive charged surface: 360.639	Negative charged surface: 279.597	Volume: 372.5
Hydrophobic surface: 481.666	Hydrophilic surface: 158.57

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.