MMsINC Database Search


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MMsINC code: MMs00169343

Type: Neutral
Formula: C₁₅H₁₁BrN₂O₂S

SMILES:

Brc1ccccc1NS(=O)(=O)c1c2ncccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7335 kcal/mol

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

Topological Properties
Globularity: 0.284108	Sterimol/B1: 3.29696	Sterimol/B2: 4.43763	Sterimol/B3: 5.68748
Sterimol/B4: 6.22466	Sterimol/L: 11.8187

Surface and Volume Properties
Accessible surface: 494.533	Positive charged surface: 223.413	Negative charged surface: 265.138	Volume: 280.75
Hydrophobic surface: 419.567	Hydrophilic surface: 74.966

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.