MMsINC Database Search


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MMsINC code: MMs03562771

Type: Neutral
Formula: C₁₉H₂₀BrNO₂S

SMILES:

Brc1cc(cc(OC)c1OCc1ccccc1)C(=S)N1CCCC1

InChI:

InChI=1/C19H20BrNO2S/c1-22-17-12-15(19(24)21-9-5-6-10-21)11-16(20)18(17)23-13-14-7-3-2-4-8-14/h2-4,7-8,11-12H,5-6,9-10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.352 kcal/mol

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

Topological Properties
Globularity: 0.0323296	Sterimol/B1: 2.18746	Sterimol/B2: 3.37602	Sterimol/B3: 3.78491
Sterimol/B4: 8.46907	Sterimol/L: 18.0248

Surface and Volume Properties
Accessible surface: 622.1	Positive charged surface: 366.323	Negative charged surface: 255.777	Volume: 352.625
Hydrophobic surface: 545.422	Hydrophilic surface: 76.678

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.