MMsINC Database Search


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MMsINC code: MMs00862191

Type: Neutral
Formula: C₂₂H₂₁BrN₂O₃S

SMILES:

Brc1cc2c([nH]c(C)c2CCNS(=O)(=O)c2c3c(cccc3)c(OC)cc2)cc1

InChI:

InChI=1/C22H21BrN2O3S/c1-14-16(19-13-15(23)7-8-20(19)25-14)11-12-24-29(26,27)22-10-9-21(28-2)17-5-3-4-6-18(17)22/h3-10,13,24-25H,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3906 kcal/mol

Physical Properties
Molecular Weight: 473.391 g/mol	logS: -6.67417	SlogP: 4.92159	Reactive groups: 0

Topological Properties
Globularity: 0.245747	Sterimol/B1: 3.28657	Sterimol/B2: 3.41708	Sterimol/B3: 6.75976
Sterimol/B4: 8.82483	Sterimol/L: 14.0667

Surface and Volume Properties
Accessible surface: 693.014	Positive charged surface: 359.579	Negative charged surface: 321.182	Volume: 396.25
Hydrophobic surface: 586.847	Hydrophilic surface: 106.167

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: 0

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Ions/Tautomers related molecules: no related molecules available.