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MMsINC code: MMs00877981

Type: Neutral
Formula: C₁₇H₁₇N₃O₄S₂

SMILES:

S(=O)(=O)(NCCc1ccc(S(=O)(=O)N)cc1)c1c2ncccc2ccc1

InChI:

InChI=1/C17H17N3O4S2/c18-25(21,22)15-8-6-13(7-9-15)10-12-20-26(23,24)16-5-1-3-14-4-2-11-19-17(14)16/h1-9,11,20H,10,12H2,(H2,18,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.201 kcal/mol

Physical Properties
Molecular Weight: 391.472 g/mol	logS: -3.86738	SlogP: 1.40317	Reactive groups: 0

Topological Properties
Globularity: 0.0752317	Sterimol/B1: 2.8629	Sterimol/B2: 4.78315	Sterimol/B3: 4.7835
Sterimol/B4: 5.60698	Sterimol/L: 16.7114

Surface and Volume Properties
Accessible surface: 591.297	Positive charged surface: 304.446	Negative charged surface: 281.316	Volume: 327
Hydrophobic surface: 370.712	Hydrophilic surface: 220.585

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

MMs00877982
CHEMDIV-ZINC02465267