MMsINC Database Search


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MMsINC code: MMs01553642

Type: Neutral
Formula: C₁₅H₁₁BrOS

SMILES:

Brc1cc(sc1)\C=C/1\CCc2c(cccc2)C\1=O

InChI:

InChI=1/C15H11BrOS/c16-12-8-13(18-9-12)7-11-6-5-10-3-1-2-4-14(10)15(11)17/h1-4,7-9H,5-6H2/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0951 kcal/mol

Physical Properties
Molecular Weight: 319.222 g/mol	logS: -5.2494	SlogP: 4.72307	Reactive groups: 1

Topological Properties
Globularity: 0.0285618	Sterimol/B1: 3.04147	Sterimol/B2: 3.23833	Sterimol/B3: 3.32521
Sterimol/B4: 4.99137	Sterimol/L: 15.9567

Surface and Volume Properties
Accessible surface: 481.146	Positive charged surface: 198.983	Negative charged surface: 282.163	Volume: 256.375
Hydrophobic surface: 446.016	Hydrophilic surface: 35.13

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.