MMsINC Database Search


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MMsINC code: MMs00694526

Type: Tautomer
Formula: C₂₀H₁₄N₂O₃S

SMILES:

s1cccc1C1N(C(=O)C(=O)C1C(=O)c1ccccc1)c1ncccc1

InChI:

InChI=1/C20H14N2O3S/c23-18(13-7-2-1-3-8-13)16-17(14-9-6-12-26-14)22(20(25)19(16)24)15-10-4-5-11-21-15/h1-12,16-17H/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.727 kcal/mol

Physical Properties
Molecular Weight: 362.409 g/mol	logS: -4.44459	SlogP: 3.3947	Reactive groups: 0

Topological Properties
Globularity: 0.131775	Sterimol/B1: 3.45933	Sterimol/B2: 4.50938	Sterimol/B3: 4.94588
Sterimol/B4: 6.21701	Sterimol/L: 15.1654

Surface and Volume Properties
Accessible surface: 542.661	Positive charged surface: 294.649	Negative charged surface: 248.012	Volume: 322.75
Hydrophobic surface: 439.492	Hydrophilic surface: 103.169

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs00694524
CHEMBRIDGE-ZINC01481387