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MMsINC code: MMs01908182

Type: Neutral
Formula: C₁₈H₁₆N₂O₅S

SMILES:

S(=O)(=O)(N)c1ccc(N2C(C(C(=O)C)=C(O)C2=O)c2ccccc2)cc1

InChI:

InChI=1/C18H16N2O5S/c1-11(21)15-16(12-5-3-2-4-6-12)20(18(23)17(15)22)13-7-9-14(10-8-13)26(19,24)25/h2-10,16,22H,1H3,(H2,19,24,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9228 kcal/mol

Physical Properties
Molecular Weight: 372.401 g/mol	logS: -4.15253	SlogP: 1.9185	Reactive groups: 1

Topological Properties
Globularity: 0.106082	Sterimol/B1: 3.18089	Sterimol/B2: 3.84371	Sterimol/B3: 4.77744
Sterimol/B4: 7.10753	Sterimol/L: 15.6304

Surface and Volume Properties
Accessible surface: 567.652	Positive charged surface: 308.396	Negative charged surface: 259.256	Volume: 320.25
Hydrophobic surface: 342.447	Hydrophilic surface: 225.205

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01908186 IBS-ZINC04936612	MMs01908187 IBS-ZINC04936612	MMs01908184 IBS-ZINC04936612
MMs01908185 IBS-ZINC04936612	MMs01908183 IBS-ZINC04936612