MMsINC Database Search


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MMsINC code: MMs01286117

Type: Neutral
Formula: C₁₉H₁₄BrNOS₂

SMILES:

Brc1cc2c(cc1)c(CSc1sc3c(n1)cccc3)c(OC)cc2

InChI:

InChI=1/C19H14BrNOS2/c1-22-17-9-6-12-10-13(20)7-8-14(12)15(17)11-23-19-21-16-4-2-3-5-18(16)24-19/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.646 kcal/mol

Physical Properties
Molecular Weight: 416.363 g/mol	logS: -8.47968	SlogP: 6.7793	Reactive groups: 0

Topological Properties
Globularity: 0.0454954	Sterimol/B1: 2.29965	Sterimol/B2: 3.85734	Sterimol/B3: 4.03833
Sterimol/B4: 10.7649	Sterimol/L: 16.689

Surface and Volume Properties
Accessible surface: 619.896	Positive charged surface: 286.086	Negative charged surface: 322.995	Volume: 341
Hydrophobic surface: 549.361	Hydrophilic surface: 70.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.