MMsINC Database Search


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MMsINC code: MMs01996354

Type: Tautomer
Formula: C₁₆H₁₂N₂O₄S

SMILES:

S1\C(=C/c2occc2)\C(=O)N=C1Nc1cc(ccc1C)C(O)=O

InChI:

InChI=1/C16H12N2O4S/c1-9-4-5-10(15(20)21)7-12(9)17-16-18-14(19)13(23-16)8-11-3-2-6-22-11/h2-8H,1H3,(H,20,21)(H,17,18,19)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9678 kcal/mol

Physical Properties
Molecular Weight: 328.348 g/mol	logS: -4.89073	SlogP: 3.36862	Reactive groups: 0

Topological Properties
Globularity: 0.00325904	Sterimol/B1: 2.12415	Sterimol/B2: 2.40002	Sterimol/B3: 2.5072
Sterimol/B4: 8.68711	Sterimol/L: 16.242

Surface and Volume Properties
Accessible surface: 540.812	Positive charged surface: 280.283	Negative charged surface: 260.529	Volume: 283.5
Hydrophobic surface: 349.369	Hydrophilic surface: 191.443

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs01996353
IFLAB-ZINC02702296