MMsINC Database Search


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MMsINC code: MMs00390225

Type: Ionized
Formula: C₂₁H₁₃N₂O₄S-

SMILES:

S\1\C(=C/c2oc(cc2)-c2ccc(cc2)C(=O)[O-])\C(=O)N/C/1=N\c1ccccc
1

InChI:

InChI=1/C21H14N2O4S/c24-19-18(28-21(23-19)22-15-4-2-1-3-5-15)12-16-10-11-17(27-16)13-6-8-14(9-7-13)20(25)26/h1-12H,(H,25,26)(H,22,23,24)/p-1/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5313 kcal/mol

Physical Properties
Molecular Weight: 389.411 g/mol	logS: -7.38589	SlogP: 3.2017	Reactive groups: 0

Topological Properties
Globularity: 0.0300023	Sterimol/B1: 3.20665	Sterimol/B2: 4.1007	Sterimol/B3: 4.24888
Sterimol/B4: 8.40385	Sterimol/L: 17.5432

Surface and Volume Properties
Accessible surface: 639.66	Positive charged surface: 292.682	Negative charged surface: 346.978	Volume: 348.125
Hydrophobic surface: 440.319	Hydrophilic surface: 199.341

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00390224
ASINEX-ZINC04867076