MMsINC Database Search


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MMsINC code: MMs00065035

Type: Neutral
Formula: C₁₀H₇BrN₂OS

SMILES:

Brc1ccc(nc1)NC(=O)c1sccc1

InChI:

InChI=1/C10H7BrN2OS/c11-7-3-4-9(12-6-7)13-10(14)8-2-1-5-15-8/h1-6H,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6296 kcal/mol

Physical Properties
Molecular Weight: 283.149 g/mol	logS: -3.30505	SlogP: 3.1579	Reactive groups: 0

Topological Properties
Globularity: 0.000507844	Sterimol/B1: 2.23276	Sterimol/B2: 2.26045	Sterimol/B3: 3.45377
Sterimol/B4: 4.21855	Sterimol/L: 14.9974

Surface and Volume Properties
Accessible surface: 438.084	Positive charged surface: 176.262	Negative charged surface: 261.822	Volume: 211.75
Hydrophobic surface: 379.894	Hydrophilic surface: 58.19

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

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Ions/Tautomers related molecules: no related molecules available.