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MMsINC code: MMs02537087

Type: Ionized
Formula: C₁₆H₁₅BrNO₆S-

SMILES:

Brc1ccc(OCC(O)CNS(=O)(=O)c2ccccc2C(=O)[O-])cc1

InChI:

InChI=1/C16H16BrNO6S/c17-11-5-7-13(8-6-11)24-10-12(19)9-18-25(22,23)15-4-2-1-3-14(15)16(20)21/h1-8,12,18-19H,9-10H2,(H,20,21)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3981 kcal/mol

Physical Properties
Molecular Weight: 429.267 g/mol	logS: -4.18528	SlogP: 0.5308	Reactive groups: 0

Topological Properties
Globularity: 0.107266	Sterimol/B1: 2.56634	Sterimol/B2: 3.16379	Sterimol/B3: 6.00366
Sterimol/B4: 6.58885	Sterimol/L: 17.3145

Surface and Volume Properties
Accessible surface: 609.315	Positive charged surface: 248.018	Negative charged surface: 361.297	Volume: 328
Hydrophobic surface: 452.19	Hydrophilic surface: 157.125

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	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

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Parent related molecule:

MMs02537086
NIH-ZINC06191413