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MMsINC code: MMs00322352

Type: Neutral
Formula: C₁₈H₁₆N₂O₅S

SMILES:

S1C(Nc2ccc(OC)cc2)C(=O)N(Cc2ccc(cc2)C(O)=O)C1=O

InChI:

InChI=1/C18H16N2O5S/c1-25-14-8-6-13(7-9-14)19-15-16(21)20(18(24)26-15)10-11-2-4-12(5-3-11)17(22)23/h2-9,15,19H,10H2,1H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5516 kcal/mol

Physical Properties
Molecular Weight: 372.401 g/mol	logS: -4.50032	SlogP: 3.2934	Reactive groups: 0

Topological Properties
Globularity: 0.0458291	Sterimol/B1: 3.67281	Sterimol/B2: 3.75395	Sterimol/B3: 4.1446
Sterimol/B4: 6.75143	Sterimol/L: 17.8107

Surface and Volume Properties
Accessible surface: 605.826	Positive charged surface: 342.912	Negative charged surface: 262.914	Volume: 326.625
Hydrophobic surface: 370.26	Hydrophilic surface: 235.566

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

MMs00322353
ASINEX-ZINC04271900