MMsINC Database Search


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MMsINC code: MMs00340179

Type: Neutral
Formula: C₁₄H₇BrO₂S

SMILES:

Brc1sc(cc1)C=C1C(=O)c2c(cccc2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.8957 kcal/mol

Physical Properties
Molecular Weight: 319.178 g/mol	logS: -5.63517	SlogP: 3.9732	Reactive groups: 1

Topological Properties
Globularity: 0.0172557	Sterimol/B1: 2.57132	Sterimol/B2: 3.19291	Sterimol/B3: 4.77185
Sterimol/B4: 4.86116	Sterimol/L: 14.374

Surface and Volume Properties
Accessible surface: 467.539	Positive charged surface: 175.989	Negative charged surface: 291.55	Volume: 245.25
Hydrophobic surface: 399.407	Hydrophilic surface: 68.132

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.