MMsINC Database Search


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MMsINC code: MMs02820810

Type: Neutral
Formula: C₂₀H₂₀BrN₂OS+

SMILES:

Brc1ccc(Nc2sc(C)c([n+]2CC=C)-c2ccc(OC)cc2)cc1

InChI:

InChI=1/C20H19BrN2OS/c1-4-13-23-19(15-5-11-18(24-3)12-6-15)14(2)25-20(23)22-17-9-7-16(21)8-10-17/h4-12H,1,13H2,2-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.301 kcal/mol

Physical Properties
Molecular Weight: 416.363 g/mol	logS: -6.69176	SlogP: 5.97812	Reactive groups: 0

Topological Properties
Globularity: 0.0679893	Sterimol/B1: 2.27032	Sterimol/B2: 3.43962	Sterimol/B3: 4.33684
Sterimol/B4: 8.46975	Sterimol/L: 19.8141

Surface and Volume Properties
Accessible surface: 640.06	Positive charged surface: 343.074	Negative charged surface: 296.986	Volume: 365.25
Hydrophobic surface: 559.877	Hydrophilic surface: 80.183

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.