MMsINC Database Search


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MMsINC code: MMs00045068

Type: Neutral
Formula: C₁₀H₇BrOS

SMILES:

BrCC(=O)c1c2c(sc1)cccc2

InChI:

InChI=1/C10H7BrOS/c11-5-9(12)8-6-13-10-4-2-1-3-7(8)10/h1-4,6H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4764 kcal/mol

Physical Properties
Molecular Weight: 255.135 g/mol	logS: -4.28375	SlogP: 3.4789	Reactive groups: 1

Topological Properties
Globularity: 0.0114865	Sterimol/B1: 2.37386	Sterimol/B2: 2.37624	Sterimol/B3: 2.60501
Sterimol/B4: 6.12254	Sterimol/L: 12.5567

Surface and Volume Properties
Accessible surface: 394.53	Positive charged surface: 135.726	Negative charged surface: 253.269	Volume: 192.875
Hydrophobic surface: 278.562	Hydrophilic surface: 115.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.