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MMsINC code: MMs01253399

Type: Tautomer
Formula: C₁₂H₁₃BrNO₃S-

SMILES:

Brc1ccc(cc1)C(=O)NC(CCSC)C(=O)[O-]

InChI:

InChI=1/C12H14BrNO3S/c1-18-7-6-10(12(16)17)14-11(15)8-2-4-9(13)5-3-8/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4827 kcal/mol

Physical Properties
Molecular Weight: 331.21 g/mol	logS: -4.07134	SlogP: 1.0505	Reactive groups: 0

Topological Properties
Globularity: 0.118677	Sterimol/B1: 2.06497	Sterimol/B2: 3.33882	Sterimol/B3: 4.11415
Sterimol/B4: 8.44808	Sterimol/L: 14.7349

Surface and Volume Properties
Accessible surface: 520.979	Positive charged surface: 214.975	Negative charged surface: 306.004	Volume: 263.5
Hydrophobic surface: 368.146	Hydrophilic surface: 152.833

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

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:

MMs01253398
ENAMINE-ZINC02617584