MMsINC Database Search


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MMsINC code: MMs02626771

Type: Neutral
Formula: C₁₁H₉BrClN₃S

SMILES:

Brc1cc(ccc1)CSc1nc(N)cc(Cl)n1

InChI:

InChI=1/C11H9BrClN3S/c12-8-3-1-2-7(4-8)6-17-11-15-9(13)5-10(14)16-11/h1-5H,6H2,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.0793266 kcal/mol

Physical Properties
Molecular Weight: 330.637 g/mol	logS: -5.84686	SlogP: 4.0334	Reactive groups: 0

Topological Properties
Globularity: 0.0777555	Sterimol/B1: 2.43472	Sterimol/B2: 3.74055	Sterimol/B3: 5.33005
Sterimol/B4: 6.12632	Sterimol/L: 14.8694

Surface and Volume Properties
Accessible surface: 507.864	Positive charged surface: 204.534	Negative charged surface: 303.331	Volume: 249.625
Hydrophobic surface: 354.46	Hydrophilic surface: 153.404

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.