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MMsINC code: MMs02054244

Type: Neutral
Formula: C₁₆H₁₈N₂O₅S₂

SMILES:

S(=O)(=O)(CCC(=O)Nc1ccc(S(=O)(=O)N)cc1)c1ccc(cc1)C

InChI:

InChI=1/C16H18N2O5S2/c1-12-2-6-14(7-3-12)24(20,21)11-10-16(19)18-13-4-8-15(9-5-13)25(17,22)23/h2-9H,10-11H2,1H3,(H,18,19)(H2,17,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2995 kcal/mol

Physical Properties
Molecular Weight: 382.461 g/mol	logS: -4.10445	SlogP: 1.44492	Reactive groups: 0

Topological Properties
Globularity: 0.0386648	Sterimol/B1: 2.71717	Sterimol/B2: 3.41846	Sterimol/B3: 4.02408
Sterimol/B4: 6.64495	Sterimol/L: 20.2859

Surface and Volume Properties
Accessible surface: 628.95	Positive charged surface: 326.779	Negative charged surface: 302.171	Volume: 323
Hydrophobic surface: 398.12	Hydrophilic surface: 230.83

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02054245
IFLAB-ZINC04496216