MMsINC Database Search


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MMsINC code: MMs03676477

Type: Neutral
Formula: C₁₄H₇BrO₂S

SMILES:

Brc1cc(sc1)C=C1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C14H7BrO2S/c15-8-5-9(18-7-8)6-12-13(16)10-3-1-2-4-11(10)14(12)17/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4433 kcal/mol

Physical Properties
Molecular Weight: 319.178 g/mol	logS: -5.32391	SlogP: 3.9732	Reactive groups: 1

Topological Properties
Globularity: 0.0174603	Sterimol/B1: 3.03765	Sterimol/B2: 3.31085	Sterimol/B3: 4.01345
Sterimol/B4: 4.72305	Sterimol/L: 15.5604

Surface and Volume Properties
Accessible surface: 466.492	Positive charged surface: 172.889	Negative charged surface: 293.603	Volume: 242.375
Hydrophobic surface: 398.073	Hydrophilic surface: 68.419

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.