MMsINC Database Search


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MMsINC code: MMs02596053

Type: Ionized
Formula: C₁₈H₁₃N₂O₄S-

SMILES:

S\1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N/C/1=N/c1ccc(OC)cc1

InChI:

InChI=1/C18H14N2O4S/c1-24-14-8-6-13(7-9-14)19-18-20-16(21)15(25-18)10-11-2-4-12(5-3-11)17(22)23/h2-10H,1H3,(H,22,23)(H,19,20,21)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9626 kcal/mol

Physical Properties
Molecular Weight: 353.378 g/mol	logS: -5.28952	SlogP: 1.9503	Reactive groups: 0

Topological Properties
Globularity: 0.108152	Sterimol/B1: 3.32034	Sterimol/B2: 3.67455	Sterimol/B3: 4.44838
Sterimol/B4: 8.94822	Sterimol/L: 13.8539

Surface and Volume Properties
Accessible surface: 601.827	Positive charged surface: 339.093	Negative charged surface: 262.734	Volume: 314.25
Hydrophobic surface: 385.991	Hydrophilic surface: 215.836

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:

MMs02596052
OTAVA-ZINC05376835