MMsINC Database Search


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MMsINC code: MMs01411548

Type: Neutral
Formula: C₁₉H₂₂BrNO₅S

SMILES:

Brc1cc(OCCOC(=O)c2cc(S(=O)(=O)N(CC)CC)ccc2)ccc1

InChI:

InChI=1/C19H22BrNO5S/c1-3-21(4-2)27(23,24)18-10-5-7-15(13-18)19(22)26-12-11-25-17-9-6-8-16(20)14-17/h5-10,13-14H,3-4,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1279 kcal/mol

Physical Properties
Molecular Weight: 456.357 g/mol	logS: -5.2697	SlogP: 3.7154	Reactive groups: 0

Topological Properties
Globularity: 0.0393554	Sterimol/B1: 2.57435	Sterimol/B2: 3.86887	Sterimol/B3: 5.01492
Sterimol/B4: 6.65839	Sterimol/L: 20.2364

Surface and Volume Properties
Accessible surface: 697.034	Positive charged surface: 368.693	Negative charged surface: 328.341	Volume: 380.5
Hydrophobic surface: 562.361	Hydrophilic surface: 134.673

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.