MMsINC Database Search


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MMsINC code: MMs00396629

Type: Neutral
Formula: C₁₆H₁₅BrN₂O₂S

SMILES:

Brc1cc2nc(SCCOc3ccccc3OC)[nH]c2cc1

InChI:

InChI=1/C16H15BrN2O2S/c1-20-14-4-2-3-5-15(14)21-8-9-22-16-18-12-7-6-11(17)10-13(12)19-16/h2-7,10H,8-9H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2974 kcal/mol

Physical Properties
Molecular Weight: 379.278 g/mol	logS: -6.41321	SlogP: 4.5051	Reactive groups: 0

Topological Properties
Globularity: 0.00550278	Sterimol/B1: 2.37652	Sterimol/B2: 2.3784	Sterimol/B3: 2.56178
Sterimol/B4: 7.45634	Sterimol/L: 18.384

Surface and Volume Properties
Accessible surface: 610.27	Positive charged surface: 337.618	Negative charged surface: 272.652	Volume: 315
Hydrophobic surface: 508.035	Hydrophilic surface: 102.235

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.