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MMsINC code: MMs01808046

Type: Ionized
Formula: C₁₉H₁₅N₂O₅S-

SMILES:

S1\C(=C\c2oc(cc2)-c2ccccc2C(=O)[O-])\C(=O)N=C1N1CCOCC1

InChI:

InChI=1/C19H16N2O5S/c22-17-16(27-19(20-17)21-7-9-25-10-8-21)11-12-5-6-15(26-12)13-3-1-2-4-14(13)18(23)24/h1-6,11H,7-10H2,(H,23,24)/p-1/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4493 kcal/mol

Physical Properties
Molecular Weight: 383.404 g/mol	logS: -5.74752	SlogP: 1.6126	Reactive groups: 0

Topological Properties
Globularity: 0.0726701	Sterimol/B1: 2.48231	Sterimol/B2: 3.45089	Sterimol/B3: 5.67536
Sterimol/B4: 7.29634	Sterimol/L: 16.3599

Surface and Volume Properties
Accessible surface: 617.627	Positive charged surface: 356.101	Negative charged surface: 261.526	Volume: 336.625
Hydrophobic surface: 426.553	Hydrophilic surface: 191.074

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01808045
IBS-ZINC02224310