MMsINC Database Search


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MMsINC code: MMs01252714

Type: Neutral
Formula: C₁₄H₁₁BrClNO₄S

SMILES:

Brc1cc(ccc1NS(=O)(=O)c1cc(C(O)=O)c(Cl)cc1)C

InChI:

InChI=1/C14H11BrClNO4S/c1-8-2-5-13(11(15)6-8)17-22(20,21)9-3-4-12(16)10(7-9)14(18)19/h2-7,17H,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.775 kcal/mol

Physical Properties
Molecular Weight: 404.668 g/mol	logS: -5.31472	SlogP: 3.90992	Reactive groups: 0

Topological Properties
Globularity: 0.215414	Sterimol/B1: 3.85674	Sterimol/B2: 4.08001	Sterimol/B3: 4.93088
Sterimol/B4: 6.48353	Sterimol/L: 12.8024

Surface and Volume Properties
Accessible surface: 527.723	Positive charged surface: 211.616	Negative charged surface: 316.107	Volume: 294
Hydrophobic surface: 374.721	Hydrophilic surface: 153.002

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01252715
ENAMINE-ZINC02616458