MMsINC Database Search


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MMsINC code: MMs00201062

Type: Neutral
Formula: C₁₆H₁₂BrNO₂S

SMILES:

Brc1cc(NS(=O)(=O)c2cc3c(cc2)cccc3)ccc1

InChI:

InChI=1/C16H12BrNO2S/c17-14-6-3-7-15(11-14)18-21(19,20)16-9-8-12-4-1-2-5-13(12)10-16/h1-11,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4694 kcal/mol

Physical Properties
Molecular Weight: 362.247 g/mol	logS: -6.01499	SlogP: 4.4031	Reactive groups: 0

Topological Properties
Globularity: 0.169765	Sterimol/B1: 3.35758	Sterimol/B2: 3.9581	Sterimol/B3: 4.22063
Sterimol/B4: 6.73461	Sterimol/L: 13.8235

Surface and Volume Properties
Accessible surface: 525.641	Positive charged surface: 216.609	Negative charged surface: 299.304	Volume: 289.875
Hydrophobic surface: 444.486	Hydrophilic surface: 81.155

Pharmacophoric Properties
Hydrogen bond donors: 1	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.