MMsINC Database Search


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MMsINC code: MMs00180254

Type: Neutral
Formula: C₁₃H₁₄BrNO₅S

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)/t9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6432 kcal/mol

Physical Properties
Molecular Weight: 376.227 g/mol	logS: -3.22849	SlogP: 2.3059	Reactive groups: 0

Topological Properties
Globularity: 0.116163	Sterimol/B1: 2.17147	Sterimol/B2: 4.37999	Sterimol/B3: 5.35402
Sterimol/B4: 6.06447	Sterimol/L: 13.803

Surface and Volume Properties
Accessible surface: 515.414	Positive charged surface: 292.432	Negative charged surface: 222.982	Volume: 285
Hydrophobic surface: 336.244	Hydrophilic surface: 179.17

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00180255
ASINEX-ZINC00819055