MMsINC Database Search


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MMsINC code: MMs00640489

Type: Neutral
Formula: C₁₆H₁₄BrNO₂S

SMILES:

Brc1cc(cc(OCC)c1OC)-c1sc2c(n1)cccc2

InChI:

InChI=1/C16H14BrNO2S/c1-3-20-13-9-10(8-11(17)15(13)19-2)16-18-12-6-4-5-7-14(12)21-16/h4-9H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7768 kcal/mol

Physical Properties
Molecular Weight: 364.263 g/mol	logS: -6.27401	SlogP: 5.1331	Reactive groups: 0

Topological Properties
Globularity: 0.016689	Sterimol/B1: 2.52801	Sterimol/B2: 2.72398	Sterimol/B3: 2.89387
Sterimol/B4: 9.47344	Sterimol/L: 15.6328

Surface and Volume Properties
Accessible surface: 567.552	Positive charged surface: 310.885	Negative charged surface: 256.667	Volume: 299.875
Hydrophobic surface: 508.257	Hydrophilic surface: 59.295

Pharmacophoric Properties
Hydrogen bond donors: 0	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.