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MMsINC code: MMs02170991

Type: Neutral
Formula: C₁₉H₂₁N₃O₄S₂

SMILES:

S(=O)(=O)(NCc1ccc(S(=O)(=O)N)cc1)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C19H21N3O4S2/c1-22(2)18-7-3-6-17-16(18)5-4-8-19(17)28(25,26)21-13-14-9-11-15(12-10-14)27(20,23)24/h3-12,21H,13H2,1-2H3,(H2,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3032 kcal/mol

Physical Properties
Molecular Weight: 419.526 g/mol	logS: -5.02266	SlogP: 2.2981	Reactive groups: 0

Topological Properties
Globularity: 0.0768448	Sterimol/B1: 2.20845	Sterimol/B2: 2.72023	Sterimol/B3: 5.52719
Sterimol/B4: 8.18957	Sterimol/L: 18.3046

Surface and Volume Properties
Accessible surface: 652.281	Positive charged surface: 377.6	Negative charged surface: 268.788	Volume: 364.25
Hydrophobic surface: 443.162	Hydrophilic surface: 209.119

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02170992
MAYBRIDGE-ZINC04362726