MMsINC Database Search


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MMsINC code: MMs00426529

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NC(C)C)c1ccccc1OCC)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5061 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.8008	SlogP: 3.11362	Reactive groups: 0

Topological Properties
Globularity: 0.126888	Sterimol/B1: 2.35554	Sterimol/B2: 3.98394	Sterimol/B3: 6.74614
Sterimol/B4: 8.06172	Sterimol/L: 16.3002

Surface and Volume Properties
Accessible surface: 647.646	Positive charged surface: 408.083	Negative charged surface: 239.563	Volume: 374.125
Hydrophobic surface: 518.34	Hydrophilic surface: 129.306

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.