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MMsINC code: MMs01806614

Type: Neutral
Formula: C₁₇H₁₆N₄O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(=O)c1n[nH]c(c1)-c1ccccc1O

InChI:

InChI=1/C17H16N4O4S/c18-26(24,25)12-7-5-11(6-8-12)10-19-17(23)15-9-14(20-21-15)13-3-1-2-4-16(13)22/h1-9,22H,10H2,(H,19,23)(H,20,21)(H2,18,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4147 kcal/mol

Physical Properties
Molecular Weight: 372.405 g/mol	logS: -4.14771	SlogP: 1.6261	Reactive groups: 0

Topological Properties
Globularity: 0.0314589	Sterimol/B1: 3.24708	Sterimol/B2: 3.36683	Sterimol/B3: 4.3786
Sterimol/B4: 5.22984	Sterimol/L: 20.9927

Surface and Volume Properties
Accessible surface: 627.865	Positive charged surface: 344.794	Negative charged surface: 283.071	Volume: 321.625
Hydrophobic surface: 341.898	Hydrophilic surface: 285.967

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs01806615
IBS-ZINC02219180