MMsINC Database Search


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MMsINC code: MMs03617178

Type: Neutral
Formula: C₁₅H₁₁BrN₂O₂S

SMILES:

Brc1ccccc1S(=O)(=O)Nc1c2c(ccc1)cncc2

InChI:

InChI=1/C15H11BrN2O2S/c16-13-5-1-2-7-15(13)21(19,20)18-14-6-3-4-11-10-17-9-8-12(11)14/h1-10,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3803 kcal/mol

Physical Properties
Molecular Weight: 363.235 g/mol	logS: -4.75685	SlogP: 3.7981	Reactive groups: 0

Topological Properties
Globularity: 0.094786	Sterimol/B1: 3.58973	Sterimol/B2: 3.71216	Sterimol/B3: 4.35479
Sterimol/B4: 5.91087	Sterimol/L: 13.5777

Surface and Volume Properties
Accessible surface: 491.295	Positive charged surface: 231.344	Negative charged surface: 249.457	Volume: 279.5
Hydrophobic surface: 412.064	Hydrophilic surface: 79.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.