MMsINC Database Search


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MMsINC code: MMs00669028

Type: Neutral
Formula: C₁₆H₁₆BrNOS

SMILES:

Brc1ccc(cc1)C(NC(=O)c1ccccc1SC)C

InChI:

InChI=1/C16H16BrNOS/c1-11(12-7-9-13(17)10-8-12)18-16(19)14-5-3-4-6-15(14)20-2/h3-11H,1-2H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2555 kcal/mol

Physical Properties
Molecular Weight: 350.28 g/mol	logS: -5.73791	SlogP: 4.7575	Reactive groups: 0

Topological Properties
Globularity: 0.0628946	Sterimol/B1: 2.18272	Sterimol/B2: 2.61354	Sterimol/B3: 5.1616
Sterimol/B4: 6.89108	Sterimol/L: 16.328

Surface and Volume Properties
Accessible surface: 553.03	Positive charged surface: 253.158	Negative charged surface: 299.873	Volume: 299.5
Hydrophobic surface: 480.258	Hydrophilic surface: 72.772

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.