MMsINC Database Search


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MMsINC code: MMs00488647

Type: Neutral
Formula: C₁₅H₁₁BrN₂OS

SMILES:

Brc1cc2sc(nc2cc1)\N=C\c1ccc(OC)cc1

InChI:

InChI=1/C15H11BrN2OS/c1-19-12-5-2-10(3-6-12)9-17-15-18-13-7-4-11(16)8-14(13)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)=64.2978 kcal/mol

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

Topological Properties
Globularity: 0.00231625	Sterimol/B1: 2.37505	Sterimol/B2: 2.37505	Sterimol/B3: 3.10936
Sterimol/B4: 5.36681	Sterimol/L: 19.4791

Surface and Volume Properties
Accessible surface: 549.253	Positive charged surface: 273.291	Negative charged surface: 275.962	Volume: 280.625
Hydrophobic surface: 478.245	Hydrophilic surface: 71.008

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.