MMsINC Database Search


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MMsINC code: MMs02763571

Type: Neutral
Formula: C₂₀H₂₃BrN₂O₃S

SMILES:

Brc1cc2c([nH]c(C)c2CCNS(=O)(=O)c2cc(ccc2OCC)C)cc1

InChI:

InChI=1/C20H23BrN2O3S/c1-4-26-19-8-5-13(2)11-20(19)27(24,25)22-10-9-16-14(3)23-18-7-6-15(21)12-17(16)18/h5-8,11-12,22-23H,4,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2471 kcal/mol

Physical Properties
Molecular Weight: 451.385 g/mol	logS: -5.59742	SlogP: 4.46691	Reactive groups: 0

Topological Properties
Globularity: 0.192334	Sterimol/B1: 2.20153	Sterimol/B2: 4.73654	Sterimol/B3: 6.7901
Sterimol/B4: 7.34945	Sterimol/L: 15.3042

Surface and Volume Properties
Accessible surface: 648.158	Positive charged surface: 336.259	Negative charged surface: 308.974	Volume: 382.5
Hydrophobic surface: 528.056	Hydrophilic surface: 120.102

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.