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MMsINC code: MMs01626354

Type: Ionized
Formula: C₁₅H₁₃N₂O₄S-

SMILES:

S(=O)(=O)(Nc1ncccc1C)c1ccc(cc1)\C=C\C(=O)[O-]

InChI:

InChI=1/C15H14N2O4S/c1-11-3-2-10-16-15(11)17-22(20,21)13-7-4-12(5-8-13)6-9-14(18)19/h2-10H,1H3,(H,16,17)(H,18,19)/p-1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4638 kcal/mol

Physical Properties
Molecular Weight: 317.345 g/mol	logS: -2.99598	SlogP: 0.95392	Reactive groups: 0

Topological Properties
Globularity: 0.188034	Sterimol/B1: 2.24329	Sterimol/B2: 5.34036	Sterimol/B3: 5.38622
Sterimol/B4: 6.47806	Sterimol/L: 14.2519

Surface and Volume Properties
Accessible surface: 529.358	Positive charged surface: 258.39	Negative charged surface: 270.968	Volume: 279.875
Hydrophobic surface: 332.676	Hydrophilic surface: 196.682

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01626353
ENAMINE-ZINC05602391