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MMsINC code: MMs02618588

Type: Ionized
Formula: C₁₉H₁₅N₂O₅S-

SMILES:

S1\C(=C/c2oc(cc2)-c2ccc(cc2)C(=O)[O-])\C(=O)N=C1N1CCOCC1

InChI:

InChI=1/C19H16N2O5S/c22-17-16(27-19(20-17)21-7-9-25-10-8-21)11-14-5-6-15(26-14)12-1-3-13(4-2-12)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)=57.023 kcal/mol

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

Topological Properties
Globularity: 0.0173995	Sterimol/B1: 3.11591	Sterimol/B2: 3.1969	Sterimol/B3: 5.54429
Sterimol/B4: 7.18346	Sterimol/L: 16.9984

Surface and Volume Properties
Accessible surface: 615.396	Positive charged surface: 349.869	Negative charged surface: 265.527	Volume: 335.25
Hydrophobic surface: 408.372	Hydrophilic surface: 207.024

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:

MMs02618587
PHARMEK-ZINC01235376