MMsINC Database Search


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MMsINC code: MMs01613403

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)Cc2cc(OC)ccc2)ccc1C

InChI:

InChI=1/C20H24N2O5S/c1-15-6-7-17(14-19(15)28(24,25)22-8-10-27-11-9-22)21-20(23)13-16-4-3-5-18(12-16)26-2/h3-7,12,14H,8-11,13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.584 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -3.83223	SlogP: 2.20569	Reactive groups: 0

Topological Properties
Globularity: 0.0422831	Sterimol/B1: 2.4417	Sterimol/B2: 3.56134	Sterimol/B3: 4.14212
Sterimol/B4: 6.61071	Sterimol/L: 20.0446

Surface and Volume Properties
Accessible surface: 659.877	Positive charged surface: 455.815	Negative charged surface: 204.062	Volume: 367.625
Hydrophobic surface: 546.132	Hydrophilic surface: 113.745

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