MMsINC Database Search


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MMsINC code: MMs00488650

Type: Neutral
Formula: C₁₅H₁₁BrN₂OS

SMILES:

Brc1cc2sc(nc2cc1)\N=C\c1ccccc1OC

InChI:

InChI=1/C15H11BrN2OS/c1-19-13-5-3-2-4-10(13)9-17-15-18-12-7-6-11(16)8-14(12)20-15/h2-9H,1H3/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8576 kcal/mol

Physical Properties
Molecular Weight: 347.236 g/mol	logS: -5.73724	SlogP: 4.818	Reactive groups: 0

Topological Properties
Globularity: 0.00303122	Sterimol/B1: 2.2808	Sterimol/B2: 2.37257	Sterimol/B3: 2.37781
Sterimol/B4: 7.25533	Sterimol/L: 17.603

Surface and Volume Properties
Accessible surface: 540.532	Positive charged surface: 277.013	Negative charged surface: 263.519	Volume: 279.875
Hydrophobic surface: 483.853	Hydrophilic surface: 56.679

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.