MMsINC Database Search


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MMsINC code: MMs02508094

Type: Neutral
Formula: C₁₈H₁₁BrO₂S₂

SMILES:

Brc1ccc(cc1)C(=O)\C(=C/C(=O)c1sccc1)\c1ccsc1

InChI:

InChI=1/C18H11BrO2S2/c19-14-5-3-12(4-6-14)18(21)15(13-7-9-22-11-13)10-16(20)17-2-1-8-23-17/h1-11H/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6599 kcal/mol

Physical Properties
Molecular Weight: 403.32 g/mol	logS: -6.62316	SlogP: 5.7213	Reactive groups: 1

Topological Properties
Globularity: 0.144222	Sterimol/B1: 3.74185	Sterimol/B2: 4.15636	Sterimol/B3: 4.49375
Sterimol/B4: 7.64634	Sterimol/L: 15.3578

Surface and Volume Properties
Accessible surface: 587.984	Positive charged surface: 190.932	Negative charged surface: 397.053	Volume: 325.5
Hydrophobic surface: 544.854	Hydrophilic surface: 43.13

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.