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MMsINC code: MMs02941652

Type: Neutral
Formula: C₁₅H₁₂BrNOS

SMILES:

Brc1cc(-c2sc3c(n2)cccc3)c(OCC)cc1

InChI:

InChI=1/C15H12BrNOS/c1-2-18-13-8-7-10(16)9-11(13)15-17-12-5-3-4-6-14(12)19-15/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7622 kcal/mol

Physical Properties
Molecular Weight: 334.237 g/mol	logS: -6.22363	SlogP: 5.1245	Reactive groups: 0

Topological Properties
Globularity: 0.00921345	Sterimol/B1: 2.10362	Sterimol/B2: 2.37753	Sterimol/B3: 2.37962
Sterimol/B4: 10.4252	Sterimol/L: 13.549

Surface and Volume Properties
Accessible surface: 518.919	Positive charged surface: 258.682	Negative charged surface: 260.237	Volume: 275.375
Hydrophobic surface: 472.711	Hydrophilic surface: 46.208

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.