MMsINC Database Search


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MMsINC code: MMs00180249

Type: Ionized
Formula: C₁₃H₁₃BrNO₅S-

SMILES:

Brc1cc(cc(OC)c1O)C1SCC(N1C(=O)C)C(=O)[O-]

InChI:

InChI=1/C13H14BrNO5S/c1-6(16)15-9(13(18)19)5-21-12(15)7-3-8(14)11(17)10(4-7)20-2/h3-4,9,12,17H,5H2,1-2H3,(H,18,19)/p-1/t9-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0137 kcal/mol

Physical Properties
Molecular Weight: 375.219 g/mol	logS: -3.48894	SlogP: 0.9712	Reactive groups: 0

Topological Properties
Globularity: 0.197369	Sterimol/B1: 2.53709	Sterimol/B2: 3.17721	Sterimol/B3: 6.80798
Sterimol/B4: 6.99675	Sterimol/L: 13.3518

Surface and Volume Properties
Accessible surface: 512.226	Positive charged surface: 258.346	Negative charged surface: 253.88	Volume: 286.25
Hydrophobic surface: 340.118	Hydrophilic surface: 172.108

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00180248
ASINEX-ZINC00819052