MMsINC Database Search


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MMsINC code: MMs00537937

Type: Neutral
Formula: C₁₆H₁₄BrNOS₂

SMILES:

Brc1ccc(cc1)CSc1sc2cc(OCC)ccc2n1

InChI:

InChI=1/C16H14BrNOS2/c1-2-19-13-7-8-14-15(9-13)21-16(18-14)20-10-11-3-5-12(17)6-4-11/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8518 kcal/mol

Physical Properties
Molecular Weight: 380.33 g/mol	logS: -6.92901	SlogP: 6.0162	Reactive groups: 0

Topological Properties
Globularity: 0.0305656	Sterimol/B1: 3.24571	Sterimol/B2: 3.6178	Sterimol/B3: 3.61923
Sterimol/B4: 5.00724	Sterimol/L: 21.0491

Surface and Volume Properties
Accessible surface: 600.35	Positive charged surface: 284.792	Negative charged surface: 315.558	Volume: 314
Hydrophobic surface: 508.32	Hydrophilic surface: 92.03

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.