MMsINC Database Search


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MMsINC code: MMs02936444

Type: Neutral
Formula: C₁₉H₁₄BrNO₃S

SMILES:

Brc1ccc(cc1)C(=O)COc1ccc(NC(=O)c2sccc2)cc1

InChI:

InChI=1/C19H14BrNO3S/c20-14-5-3-13(4-6-14)17(22)12-24-16-9-7-15(8-10-16)21-19(23)18-2-1-11-25-18/h1-11H,12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3537 kcal/mol

Physical Properties
Molecular Weight: 416.295 g/mol	logS: -6.40156	SlogP: 5.0246	Reactive groups: 0

Topological Properties
Globularity: 0.00751074	Sterimol/B1: 2.22165	Sterimol/B2: 3.30578	Sterimol/B3: 4.03319
Sterimol/B4: 4.77611	Sterimol/L: 21.902

Surface and Volume Properties
Accessible surface: 633.379	Positive charged surface: 263.649	Negative charged surface: 369.73	Volume: 339.875
Hydrophobic surface: 548.66	Hydrophilic surface: 84.719

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.