MMsINC Database Search


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MMsINC code: MMs02448769

Type: Neutral
Formula: C₁₄H₁₅BrO₂S

SMILES:

BrCS(=O)(=O)C1C2CC(C=C2)C1c1ccccc1

InChI:

InChI=1/C14H15BrO2S/c15-9-18(16,17)14-12-7-6-11(8-12)13(14)10-4-2-1-3-5-10/h1-7,11-14H,8-9H2/t11-,12+,13+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4095 kcal/mol

Physical Properties
Molecular Weight: 327.242 g/mol	logS: -2.7229	SlogP: 3.1119	Reactive groups: 1

Topological Properties
Globularity: 0.246543	Sterimol/B1: 3.41683	Sterimol/B2: 4.04088	Sterimol/B3: 5.06904
Sterimol/B4: 5.28118	Sterimol/L: 11.9922

Surface and Volume Properties
Accessible surface: 467.728	Positive charged surface: 231.429	Negative charged surface: 236.299	Volume: 261.125
Hydrophobic surface: 314.83	Hydrophilic surface: 152.898

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.