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MMsINC code: MMs00813792

Type: Ionized
Formula: C₁₇H₁₃N₂O₄S-

SMILES:

S1\C(=C/c2c3c(n(c2)CC(=O)[O-])cccc3)\C(=O)N(CC=C)C1=O

InChI:

InChI=1/C17H14N2O4S/c1-2-7-19-16(22)14(24-17(19)23)8-11-9-18(10-15(20)21)13-6-4-3-5-12(11)13/h2-6,8-9H,1,7,10H2,(H,20,21)/p-1/b14-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2737 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -3.9211	SlogP: 1.8799	Reactive groups: 0

Topological Properties
Globularity: 0.0523558	Sterimol/B1: 3.65473	Sterimol/B2: 3.69471	Sterimol/B3: 4.92961
Sterimol/B4: 6.13077	Sterimol/L: 15.8297

Surface and Volume Properties
Accessible surface: 566.107	Positive charged surface: 255.033	Negative charged surface: 305.559	Volume: 302
Hydrophobic surface: 309.456	Hydrophilic surface: 256.651

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00813791
CHEMBRIDGE-ZINC04951328