MMsINC Database Search


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MMsINC code: MMs01542387

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccccc1C(OCC(=O)Nc1ccccc1C(CC)C)=O)C

InChI:

InChI=1/C20H24N2O5S/c1-4-14(2)15-9-5-7-11-17(15)21-19(23)13-27-20(24)16-10-6-8-12-18(16)22-28(3,25)26/h5-12,14,22H,4,13H2,1-3H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.231 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -5.30715	SlogP: 3.3671	Reactive groups: 0

Topological Properties
Globularity: 0.0514525	Sterimol/B1: 2.43146	Sterimol/B2: 2.72816	Sterimol/B3: 5.54224
Sterimol/B4: 8.45322	Sterimol/L: 17.406

Surface and Volume Properties
Accessible surface: 685.917	Positive charged surface: 398.739	Negative charged surface: 287.179	Volume: 372.75
Hydrophobic surface: 501.003	Hydrophilic surface: 184.914

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.