MMsINC Database Search


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MMsINC code: MMs00658738

Type: Neutral
Formula: C₁₉H₂₀BrNO₂S

SMILES:

Brc1ccc(cc1)COc1ccc(cc1OC)C(=S)N1CCCC1

InChI:

InChI=1/C19H20BrNO2S/c1-22-18-12-15(19(24)21-10-2-3-11-21)6-9-17(18)23-13-14-4-7-16(20)8-5-14/h4-9,12H,2-3,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.648 kcal/mol

Physical Properties
Molecular Weight: 406.344 g/mol	logS: -6.40835	SlogP: 5.0744	Reactive groups: 0

Topological Properties
Globularity: 0.0524871	Sterimol/B1: 2.24408	Sterimol/B2: 3.05156	Sterimol/B3: 4.33313
Sterimol/B4: 8.53034	Sterimol/L: 19.5567

Surface and Volume Properties
Accessible surface: 646.542	Positive charged surface: 368.386	Negative charged surface: 278.155	Volume: 352
Hydrophobic surface: 569.146	Hydrophilic surface: 77.396

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.