MMsINC Database Search


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MMsINC code: MMs01253398

Type: Neutral
Formula: C₁₂H₁₄BrNO₃S

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)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2837 kcal/mol

Physical Properties
Molecular Weight: 332.218 g/mol	logS: -3.81089	SlogP: 2.3852	Reactive groups: 0

Topological Properties
Globularity: 0.0989144	Sterimol/B1: 2.09498	Sterimol/B2: 3.13218	Sterimol/B3: 3.85395
Sterimol/B4: 8.98628	Sterimol/L: 14.7394

Surface and Volume Properties
Accessible surface: 529.781	Positive charged surface: 240.99	Negative charged surface: 288.79	Volume: 265.625
Hydrophobic surface: 372.202	Hydrophilic surface: 157.579

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs01253399
ENAMINE-ZINC02617584