MMsINC Database Search


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MMsINC code: MMs01460341

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1ccc(cc1)C(OCC(=O)NC(C)C)=O

InChI:

InChI=1/C20H24N2O5S/c1-4-22(17-8-6-5-7-9-17)28(25,26)18-12-10-16(11-13-18)20(24)27-14-19(23)21-15(2)3/h5-13,15H,4,14H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8805 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.65823	SlogP: 2.5832	Reactive groups: 0

Topological Properties
Globularity: 0.0506177	Sterimol/B1: 2.5161	Sterimol/B2: 2.99889	Sterimol/B3: 5.46155
Sterimol/B4: 6.92318	Sterimol/L: 20.9068

Surface and Volume Properties
Accessible surface: 681.075	Positive charged surface: 404.219	Negative charged surface: 276.857	Volume: 376.125
Hydrophobic surface: 479.599	Hydrophilic surface: 201.476

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.