MMsINC Database Search


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MMsINC code: MMs00610503

Type: Neutral
Formula: C₉H₁₀BrNOS

SMILES:

Brc1ccc(cc1)CSCC(=O)N

InChI:

InChI=1/C9H10BrNOS/c10-8-3-1-7(2-4-8)5-13-6-9(11)12/h1-4H,5-6H2,(H2,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.8024 kcal/mol

Physical Properties
Molecular Weight: 260.155 g/mol	logS: -3.71927	SlogP: 2.434	Reactive groups: 0

Topological Properties
Globularity: 0.0614637	Sterimol/B1: 2.42022	Sterimol/B2: 2.80343	Sterimol/B3: 3.91611
Sterimol/B4: 4.81639	Sterimol/L: 15.1177

Surface and Volume Properties
Accessible surface: 434.364	Positive charged surface: 212.589	Negative charged surface: 221.776	Volume: 204.75
Hydrophobic surface: 290.702	Hydrophilic surface: 143.662

Pharmacophoric Properties
Hydrogen bond donors: 1	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.