MMsINC Database Search


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MMsINC code: MMs00420842

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CCc1ccccc1)CC(=O)NC(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C20H26N2O4S/c1-16(2)21-20(23)15-22(14-13-17-7-5-4-6-8-17)27(24,25)19-11-9-18(26-3)10-12-19/h4-12,16H,13-15H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8495 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.00518	SlogP: 2.45317	Reactive groups: 0

Topological Properties
Globularity: 0.115542	Sterimol/B1: 3.45097	Sterimol/B2: 4.08944	Sterimol/B3: 5.27028
Sterimol/B4: 8.17379	Sterimol/L: 16.3792

Surface and Volume Properties
Accessible surface: 656.655	Positive charged surface: 416.692	Negative charged surface: 239.963	Volume: 376.375
Hydrophobic surface: 529.16	Hydrophilic surface: 127.495

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.