MMsINC Database Search


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MMsINC code: MMs03683985

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C20H26N2O3S/c1-4-16(3)22-26(24,25)19-12-10-18(11-13-19)21-20(23)14-15(2)17-8-6-5-7-9-17/h5-13,15-16,22H,4,14H2,1-3H3,(H,21,23)/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7005 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.50765	SlogP: 3.8957	Reactive groups: 0

Topological Properties
Globularity: 0.050013	Sterimol/B1: 3.17697	Sterimol/B2: 3.46383	Sterimol/B3: 4.24883
Sterimol/B4: 5.44906	Sterimol/L: 20.8837

Surface and Volume Properties
Accessible surface: 654.133	Positive charged surface: 394.737	Negative charged surface: 259.395	Volume: 364.25
Hydrophobic surface: 490.414	Hydrophilic surface: 163.719

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.