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MMsINC code: MMs01251118

Type: Tautomer
Formula: C₈H₇BrO₃S

SMILES:

BrC(C(=O)c1sccc1)CC(O)=O

InChI:

InChI=1/C8H7BrO3S/c9-5(4-7(10)11)8(12)6-2-1-3-13-6/h1-3,5H,4H2,(H,10,11)/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6473 kcal/mol

Physical Properties
Molecular Weight: 263.111 g/mol	logS: -2.46775	SlogP: 2.5889	Reactive groups: 1

Topological Properties
Globularity: 0.0810651	Sterimol/B1: 2.49776	Sterimol/B2: 3.59337	Sterimol/B3: 4.42764
Sterimol/B4: 4.45915	Sterimol/L: 12.2576

Surface and Volume Properties
Accessible surface: 377.128	Positive charged surface: 156.264	Negative charged surface: 220.864	Volume: 184.25
Hydrophobic surface: 193.441	Hydrophilic surface: 183.687

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs01251117
ENAMINE-ZINC02451321