MMsINC Database Search


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MMsINC code: MMs01087297

Type: Ionized
Formula: C₁₄H₆BrO₆S-

SMILES:

Brc1c2c(c(O)c(S(=O)(=O)[O-])c1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C14H7BrO6S/c15-8-5-9(22(19,20)21)14(18)11-10(8)12(16)6-3-1-2-4-7(6)13(11)17/h1-5,18H,(H,19,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8026 kcal/mol

Physical Properties
Molecular Weight: 382.166 g/mol	logS: -4.73503	SlogP: 1.8342	Reactive groups: 0

Topological Properties
Globularity: 0.0103646	Sterimol/B1: 3.04765	Sterimol/B2: 3.05149	Sterimol/B3: 4.5159
Sterimol/B4: 5.70316	Sterimol/L: 14.0775

Surface and Volume Properties
Accessible surface: 478.106	Positive charged surface: 162.972	Negative charged surface: 315.134	Volume: 261.875
Hydrophobic surface: 290.625	Hydrophilic surface: 187.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 3	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:

MMs01087296
CHEMSTAR-ZINC04016166