MMsINC Database Search


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MMsINC code: MMs02764076

Type: Neutral
Formula: C₂₀H₂₃BrN₂O₃S

SMILES:

Brc1cc2c([nH]c(C)c2CCNS(=O)(=O)c2cc(OC)c(cc2C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3186 kcal/mol

Physical Properties
Molecular Weight: 451.385 g/mol	logS: -5.11723	SlogP: 4.38523	Reactive groups: 0

Topological Properties
Globularity: 0.262628	Sterimol/B1: 4.26002	Sterimol/B2: 5.4552	Sterimol/B3: 5.4769
Sterimol/B4: 7.49045	Sterimol/L: 14.4162

Surface and Volume Properties
Accessible surface: 674.24	Positive charged surface: 367.012	Negative charged surface: 302.454	Volume: 385.125
Hydrophobic surface: 570.353	Hydrophilic surface: 103.887

Pharmacophoric Properties
Hydrogen bond donors: 2	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.