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MMsINC code: MMs01317499

Type: Neutral
Formula: C₁₆H₁₃BrClNO₄S

SMILES:

Brc1ccc(cc1S(=O)(=O)N(CC=C)c1ccc(Cl)cc1)C(O)=O

InChI:

InChI=1/C16H13BrClNO4S/c1-2-9-19(13-6-4-12(18)5-7-13)24(22,23)15-10-11(16(20)21)3-8-14(15)17/h2-8,10H,1,9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6796 kcal/mol

Physical Properties
Molecular Weight: 430.706 g/mol	logS: -5.41261	SlogP: 4.182	Reactive groups: 0

Topological Properties
Globularity: 0.107378	Sterimol/B1: 2.19353	Sterimol/B2: 3.23656	Sterimol/B3: 4.59172
Sterimol/B4: 9.20779	Sterimol/L: 15.7834

Surface and Volume Properties
Accessible surface: 556.408	Positive charged surface: 242.313	Negative charged surface: 314.095	Volume: 326.375
Hydrophobic surface: 369.984	Hydrophilic surface: 186.424

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

MMs01317500
ENAMINE-ZINC03228207