MMsINC Database Search


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MMsINC code: MMs00218513

Type: Neutral
Formula: C₂₀H₂₄N₂O₅S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCOCC1)c1ccccc1OC)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.172 kcal/mol

Physical Properties
Molecular Weight: 404.487 g/mol	logS: -4.00466	SlogP: 2.05772	Reactive groups: 0

Topological Properties
Globularity: 0.133311	Sterimol/B1: 2.80751	Sterimol/B2: 3.75617	Sterimol/B3: 5.14401
Sterimol/B4: 9.25642	Sterimol/L: 16.3375

Surface and Volume Properties
Accessible surface: 626.808	Positive charged surface: 427.924	Negative charged surface: 198.884	Volume: 374.25
Hydrophobic surface: 547.995	Hydrophilic surface: 78.813

Pharmacophoric Properties
Hydrogen bond donors: 0	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.