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MMsINC code: MMs01317500

Type: Ionized
Formula: C₁₆H₁₂BrClNO₄S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.8401 kcal/mol

Physical Properties
Molecular Weight: 429.698 g/mol	logS: -5.67306	SlogP: 2.8473	Reactive groups: 0

Topological Properties
Globularity: 0.216548	Sterimol/B1: 2.14795	Sterimol/B2: 3.46534	Sterimol/B3: 5.17333
Sterimol/B4: 9.97879	Sterimol/L: 12.7358

Surface and Volume Properties
Accessible surface: 554.309	Positive charged surface: 204.316	Negative charged surface: 349.993	Volume: 327.375
Hydrophobic surface: 365.914	Hydrophilic surface: 188.395

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

Parent related molecule:

MMs01317499
ENAMINE-ZINC03228207