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MMsINC code: MMs02074908

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S₃

SMILES:

s1cccc1C(N1CCc2c(C1)cccc2)CNS(=O)(=O)c1sccc1

InChI:

InChI=1/C19H20N2O2S3/c22-26(23,19-8-4-12-25-19)20-13-17(18-7-3-11-24-18)21-10-9-15-5-1-2-6-16(15)14-21/h1-8,11-12,17,20H,9-10,13-14H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.055 kcal/mol

Physical Properties
Molecular Weight: 404.579 g/mol	logS: -4.6121	SlogP: 4.24937	Reactive groups: 0

Topological Properties
Globularity: 0.155507	Sterimol/B1: 2.485	Sterimol/B2: 3.92705	Sterimol/B3: 4.03642
Sterimol/B4: 11.3408	Sterimol/L: 13.1763

Surface and Volume Properties
Accessible surface: 616.093	Positive charged surface: 308.561	Negative charged surface: 307.533	Volume: 356.125
Hydrophobic surface: 548.658	Hydrophilic surface: 67.435

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02074909
IFLAB-ZINC05153267