MMsINC Database Search


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MMsINC code: MMs02790518

Type: Neutral
Formula: C₁₅H₁₁BrN₂O₂S

SMILES:

Brc1ccc(S(=O)(=O)Nc2c3ncccc3ccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1147 kcal/mol

Physical Properties
Molecular Weight: 363.235 g/mol	logS: -4.72565	SlogP: 3.7981	Reactive groups: 0

Topological Properties
Globularity: 0.306217	Sterimol/B1: 2.51742	Sterimol/B2: 5.17777	Sterimol/B3: 5.39868
Sterimol/B4: 7.17641	Sterimol/L: 12.5211

Surface and Volume Properties
Accessible surface: 516.122	Positive charged surface: 227.67	Negative charged surface: 283.298	Volume: 281.625
Hydrophobic surface: 425.329	Hydrophilic surface: 90.793

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.