MMsINC Database Search


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MMsINC code: MMs02580143

Type: Neutral
Formula: C₁₆H₁₂BrNO₂S

SMILES:

Brc1ccc(NS(=O)(=O)c2c3c(ccc2)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9375 kcal/mol

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

Topological Properties
Globularity: 0.298145	Sterimol/B1: 3.13129	Sterimol/B2: 4.22956	Sterimol/B3: 5.86117
Sterimol/B4: 6.56849	Sterimol/L: 13.2084

Surface and Volume Properties
Accessible surface: 508.826	Positive charged surface: 207.1	Negative charged surface: 295.243	Volume: 286.125
Hydrophobic surface: 436.441	Hydrophilic surface: 72.385

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.