MMsINC Database Search


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MMsINC code: MMs02094472

Type: Neutral
Formula: C₁₇H₁₁BrO₃S

SMILES:

Brc1ccsc1C(=O)CC1=C(C)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C17H11BrO3S/c1-9-12(8-14(19)17-13(18)6-7-22-17)16(21)11-5-3-2-4-10(11)15(9)20/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4749 kcal/mol

Physical Properties
Molecular Weight: 375.242 g/mol	logS: -5.55413	SlogP: 4.4791	Reactive groups: 1

Topological Properties
Globularity: 0.0629541	Sterimol/B1: 2.33755	Sterimol/B2: 3.41703	Sterimol/B3: 5.04838
Sterimol/B4: 7.05808	Sterimol/L: 16.1766

Surface and Volume Properties
Accessible surface: 533.088	Positive charged surface: 211.799	Negative charged surface: 321.289	Volume: 297.375
Hydrophobic surface: 455.426	Hydrophilic surface: 77.662

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.