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MMsINC code: MMs02330974

Type: Tautomer
Formula: C₁₀H₁₁BrO₂S

SMILES:

Brc1sc(cc1C)C(=O)\C(=C(\O)/C)\C

InChI:

InChI=1/C10H11BrO2S/c1-5-4-8(14-10(5)11)9(13)6(2)7(3)12/h4,12H,1-3H3/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8426 kcal/mol

Physical Properties
Molecular Weight: 275.166 g/mol	logS: -3.26279	SlogP: 3.85362	Reactive groups: 1

Topological Properties
Globularity: 0.0192253	Sterimol/B1: 2.19489	Sterimol/B2: 2.55445	Sterimol/B3: 3.26833
Sterimol/B4: 5.36958	Sterimol/L: 13.0552

Surface and Volume Properties
Accessible surface: 425.545	Positive charged surface: 186.528	Negative charged surface: 239.017	Volume: 214.5
Hydrophobic surface: 352.719	Hydrophilic surface: 72.826

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02330970
NCID-ZINC01701392