MMsINC Database Search


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MMsINC code: MMs01387739

Type: Neutral
Formula: C₁₆H₁₂BrNO₂S

SMILES:

Brc1ccccc1S(=O)(=O)Nc1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1309 kcal/mol

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

Topological Properties
Globularity: 0.0852804	Sterimol/B1: 3.55947	Sterimol/B2: 4.52076	Sterimol/B3: 4.69873
Sterimol/B4: 4.80885	Sterimol/L: 14.3006

Surface and Volume Properties
Accessible surface: 508.339	Positive charged surface: 203.038	Negative charged surface: 294.486	Volume: 285.625
Hydrophobic surface: 443.957	Hydrophilic surface: 64.382

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.