MMsINC Database Search


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MMsINC code: MMs02933261

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCCCC)c1ccc(NC(=O)CC(C)c2ccccc2)cc1

InChI:

InChI=1/C20H26N2O3S/c1-3-4-14-21-26(24,25)19-12-10-18(11-13-19)22-20(23)15-16(2)17-8-6-5-7-9-17/h5-13,16,21H,3-4,14-15H2,1-2H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5548 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.69566	SlogP: 3.8973	Reactive groups: 0

Topological Properties
Globularity: 0.0443008	Sterimol/B1: 2.33415	Sterimol/B2: 3.64051	Sterimol/B3: 4.33571
Sterimol/B4: 7.67049	Sterimol/L: 21.3331

Surface and Volume Properties
Accessible surface: 677.757	Positive charged surface: 417.707	Negative charged surface: 260.05	Volume: 366
Hydrophobic surface: 519.618	Hydrophilic surface: 158.139

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.