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MMsINC code: MMs01345549

Type: Neutral
Formula: C₁₇H₁₅N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(-n2nc(cc2C(O)=O)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C17H15N3O4S/c1-11-2-4-12(5-3-11)15-10-16(17(21)22)20(19-15)13-6-8-14(9-7-13)25(18,23)24/h2-10H,1H3,(H,21,22)(H2,18,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1007 kcal/mol

Physical Properties
Molecular Weight: 357.39 g/mol	logS: -4.75682	SlogP: 2.19332	Reactive groups: 0

Topological Properties
Globularity: 0.0261437	Sterimol/B1: 2.8205	Sterimol/B2: 2.90859	Sterimol/B3: 3.47974
Sterimol/B4: 7.51598	Sterimol/L: 17.8918

Surface and Volume Properties
Accessible surface: 585.917	Positive charged surface: 301.776	Negative charged surface: 284.141	Volume: 307.875
Hydrophobic surface: 352.484	Hydrophilic surface: 233.433

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01345550
ENAMINE-ZINC03276729