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MMsINC code: MMs02537084

Type: Neutral
Formula: C₁₆H₁₆BrNO₆S

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)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2932 kcal/mol

Physical Properties
Molecular Weight: 430.275 g/mol	logS: -3.92483	SlogP: 1.8655	Reactive groups: 0

Topological Properties
Globularity: 0.0997827	Sterimol/B1: 2.59392	Sterimol/B2: 3.60119	Sterimol/B3: 5.44876
Sterimol/B4: 6.50364	Sterimol/L: 17.1337

Surface and Volume Properties
Accessible surface: 622.818	Positive charged surface: 296.868	Negative charged surface: 325.95	Volume: 330.375
Hydrophobic surface: 434.132	Hydrophilic surface: 188.686

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02537085
NIH-ZINC06191411