MMsINC Database Search


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MMsINC code: MMs00170805

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)N2CCOCC2)cc1

InChI:

InChI=1/C20H24N2O5S/c1-16(17-5-3-2-4-6-17)21-28(24,25)19-9-7-18(8-10-19)27-15-20(23)22-11-13-26-14-12-22/h2-10,16,21H,11-15H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8868 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -3.72641	SlogP: 2.0592	Reactive groups: 0

Topological Properties
Globularity: 0.0452614	Sterimol/B1: 2.53626	Sterimol/B2: 4.65054	Sterimol/B3: 5.59626
Sterimol/B4: 5.60893	Sterimol/L: 20.5587

Surface and Volume Properties
Accessible surface: 672.823	Positive charged surface: 415.12	Negative charged surface: 257.703	Volume: 371
Hydrophobic surface: 524.445	Hydrophilic surface: 148.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.