MMsINC Database Search


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MMsINC code: MMs01465978

Type: Neutral
Formula: C₂₂H₂₀BrNO₅S

SMILES:

Brc1ccc(OCCOC(=O)c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)cc1

InChI:

InChI=1/C22H20BrNO5S/c1-24(19-5-3-2-4-6-19)30(26,27)21-13-7-17(8-14-21)22(25)29-16-15-28-20-11-9-18(23)10-12-20/h2-14H,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9127 kcal/mol

Physical Properties
Molecular Weight: 490.374 g/mol	logS: -6.43914	SlogP: 4.51	Reactive groups: 0

Topological Properties
Globularity: 0.0598027	Sterimol/B1: 3.14595	Sterimol/B2: 4.16319	Sterimol/B3: 4.95936
Sterimol/B4: 7.79754	Sterimol/L: 21.4022

Surface and Volume Properties
Accessible surface: 732.84	Positive charged surface: 375.975	Negative charged surface: 356.866	Volume: 406.75
Hydrophobic surface: 637.189	Hydrophilic surface: 95.651

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.