MMsINC Database Search


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MMsINC code: MMs02689821

Type: Neutral
Formula: C₁₃H₁₁BrOS

SMILES:

Brc1c(C(=O)c2ccccc2)c(sc1C)C

InChI:

InChI=1/C13H11BrOS/c1-8-11(12(14)9(2)16-8)13(15)10-6-4-3-5-7-10/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8175 kcal/mol

Physical Properties
Molecular Weight: 295.2 g/mol	logS: -4.82861	SlogP: 4.35844	Reactive groups: 0

Topological Properties
Globularity: 0.165404	Sterimol/B1: 2.25494	Sterimol/B2: 3.31428	Sterimol/B3: 4.55552
Sterimol/B4: 7.13381	Sterimol/L: 12.5679

Surface and Volume Properties
Accessible surface: 451.907	Positive charged surface: 188.432	Negative charged surface: 263.474	Volume: 240.25
Hydrophobic surface: 426.474	Hydrophilic surface: 25.433

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.