MMsINC Database Search


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MMsINC code: MMs00192786

Type: Neutral
Formula: C₁₇H₁₆BrNO₅S

SMILES:

Brc1ccc(OC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2)cc1

InChI:

InChI=1/C17H16BrNO5S/c18-14-4-6-15(7-5-14)24-17(20)13-2-1-3-16(12-13)25(21,22)19-8-10-23-11-9-19/h1-7,12H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5525 kcal/mol

Physical Properties
Molecular Weight: 426.287 g/mol	logS: -4.79437	SlogP: 2.6892	Reactive groups: 0

Topological Properties
Globularity: 0.0637948	Sterimol/B1: 2.44163	Sterimol/B2: 3.25722	Sterimol/B3: 4.70936
Sterimol/B4: 8.13552	Sterimol/L: 18.4829

Surface and Volume Properties
Accessible surface: 618.492	Positive charged surface: 320.607	Negative charged surface: 297.884	Volume: 334
Hydrophobic surface: 521.011	Hydrophilic surface: 97.481

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: 1

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Ions/Tautomers related molecules: no related molecules available.