MMsINC Database Search


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MMsINC code: MMs01087296

Type: Neutral
Formula: C₁₄H₇BrO₆S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3605 kcal/mol

Physical Properties
Molecular Weight: 383.174 g/mol	logS: -4.66351	SlogP: 1.6111	Reactive groups: 0

Topological Properties
Globularity: 0.0119168	Sterimol/B1: 2.34277	Sterimol/B2: 3.40386	Sterimol/B3: 4.52861
Sterimol/B4: 5.61789	Sterimol/L: 14.7669

Surface and Volume Properties
Accessible surface: 489.621	Positive charged surface: 195.445	Negative charged surface: 294.175	Volume: 264.375
Hydrophobic surface: 289.392	Hydrophilic surface: 200.229

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

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Ions/Tautomers related molecules

MMs01087297
CHEMSTAR-ZINC04016166