MMsINC Database Search


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MMsINC code: MMs03682094

Type: Neutral
Formula: C₁₅H₁₁BrN₂O₂S

SMILES:

Brc1cc(S(=O)(=O)Nc2cc3c(nc2)cccc3)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1824 kcal/mol

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

Topological Properties
Globularity: 0.207377	Sterimol/B1: 3.2607	Sterimol/B2: 3.63895	Sterimol/B3: 4.74559
Sterimol/B4: 5.66826	Sterimol/L: 13.8066

Surface and Volume Properties
Accessible surface: 519.455	Positive charged surface: 221.003	Negative charged surface: 293.686	Volume: 282.875
Hydrophobic surface: 419.774	Hydrophilic surface: 99.681

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.