MMsINC Database Search


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MMsINC code: MMs00055797

Type: Neutral
Formula: C₁₃H₈Br₂OS

SMILES:

BrC1c2c(cccc2)C(=O)c2c(scc2)C1Br

InChI:

InChI=1/C13H8Br2OS/c14-10-7-3-1-2-4-8(7)12(16)9-5-6-17-13(9)11(10)15/h1-6,10-11H/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.477 kcal/mol

Physical Properties
Molecular Weight: 372.08 g/mol	logS: -5.54738	SlogP: 5.0557	Reactive groups: 0

Topological Properties
Globularity: 0.140202	Sterimol/B1: 3.62589	Sterimol/B2: 4.12894	Sterimol/B3: 4.60523
Sterimol/B4: 5.18339	Sterimol/L: 12.1298

Surface and Volume Properties
Accessible surface: 442.876	Positive charged surface: 142.683	Negative charged surface: 300.193	Volume: 252.125
Hydrophobic surface: 285.627	Hydrophilic surface: 157.249

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.