MMsINC Database Search


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MMsINC code: MMs02185478

Type: Ionized
Formula: C₁₀H₃Br₄O₄S-

SMILES:

Brc1c(Br)c(Br)c2c(c1Br)c(S(=O)(=O)[O-])cc(O)c2

InChI:

InChI=1/C10H4Br4O4S/c11-7-4-1-3(15)2-5(19(16,17)18)6(4)8(12)10(14)9(7)13/h1-2,15H,(H,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5463 kcal/mol

Physical Properties
Molecular Weight: 538.812 g/mol	logS: -7.38396	SlogP: 4.4995	Reactive groups: 0

Topological Properties
Globularity: 0.0526901	Sterimol/B1: 3.21354	Sterimol/B2: 3.36243	Sterimol/B3: 3.50864
Sterimol/B4: 7.04768	Sterimol/L: 11.9089

Surface and Volume Properties
Accessible surface: 485.812	Positive charged surface: 77.1678	Negative charged surface: 399.43	Volume: 284.75
Hydrophobic surface: 345.04	Hydrophilic surface: 140.772

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

search links for this molecule:

Parent related molecule:

MMs02185477
MDPI-ZINC04266029