MMsINC Database Search


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MMsINC code: MMs00196121

Type: Neutral
Formula: C₂₂H₂₂BrN₃O₃S

SMILES:

Brc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NCc2ncccc2)cc1

InChI:

InChI=1/C22H22BrN3O3S/c23-19-9-11-21(12-10-19)30(28,29)26(15-13-18-6-2-1-3-7-18)17-22(27)25-16-20-8-4-5-14-24-20/h1-12,14H,13,15-17H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.353 kcal/mol

Physical Properties
Molecular Weight: 488.406 g/mol	logS: -5.05345	SlogP: 3.66027	Reactive groups: 0

Topological Properties
Globularity: 0.0717126	Sterimol/B1: 2.40372	Sterimol/B2: 4.20809	Sterimol/B3: 4.79535
Sterimol/B4: 12.1634	Sterimol/L: 17.6391

Surface and Volume Properties
Accessible surface: 736.358	Positive charged surface: 367.379	Negative charged surface: 368.979	Volume: 414.25
Hydrophobic surface: 625.584	Hydrophilic surface: 110.774

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.