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OAKWOOD-ZINC02511148

MMsINC code: MMs02544074

Type: Ionized
Formula: C₆H₄BrO₂S-

SMILES:

Brc1csc(C(=O)[O-])c1C

InChI:

InChI=1/C6H5BrO2S/c1-3-4(7)2-10-5(3)6(8)9/h2H,1H3,(H,8,9)/p-1

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9534 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 220.066 g/mol	logS: -2.67226	SlogP: 1.18252	Reactive groups: 0

Topological Properties
Globularity: 0.052516	Sterimol/B1: 2.22876	Sterimol/B2: 2.2846	Sterimol/B3: 2.50624
Sterimol/B4: 6.06105	Sterimol/L: 9.44201

Surface and Volume Properties
Accessible surface: 327.534	Positive charged surface: 86.5667	Negative charged surface: 240.967	Volume: 147.75
Hydrophobic surface: 246.233	Hydrophilic surface: 81.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

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Parent related molecule:

MMs02544073
OAKWOOD-ZINC02511148