MMsINC Database Search


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MMsINC code: MMs03164547

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C20H26N2O3S/c1-4-22(5-2)26(24,25)19-13-11-18(12-14-19)21-20(23)15-16(3)17-9-7-6-8-10-17/h6-14,16H,4-5,15H2,1-3H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5863 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.38146	SlogP: 3.8494	Reactive groups: 0

Topological Properties
Globularity: 0.0636242	Sterimol/B1: 2.12608	Sterimol/B2: 3.0306	Sterimol/B3: 5.81248
Sterimol/B4: 6.05098	Sterimol/L: 19.7115

Surface and Volume Properties
Accessible surface: 649.042	Positive charged surface: 396.665	Negative charged surface: 252.376	Volume: 367.75
Hydrophobic surface: 501.07	Hydrophilic surface: 147.972

Pharmacophoric Properties
Hydrogen bond donors: 1	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.