MMsINC Database Search


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MMsINC code: MMs02050685

Type: Neutral
Formula: C₁₈H₁₄N₂O₅S

SMILES:

S(CC=1OC=C(OC(=O)c2cc(OC)ccc2)C(=O)C=1)c1ncccn1

InChI:

InChI=1/C18H14N2O5S/c1-23-13-5-2-4-12(8-13)17(22)25-16-10-24-14(9-15(16)21)11-26-18-19-6-3-7-20-18/h2-10H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0779 kcal/mol

Physical Properties
Molecular Weight: 370.385 g/mol	logS: -5.77655	SlogP: 2.7589	Reactive groups: 1

Topological Properties
Globularity: 0.0202672	Sterimol/B1: 2.44791	Sterimol/B2: 3.71269	Sterimol/B3: 3.78195
Sterimol/B4: 5.74921	Sterimol/L: 21.5625

Surface and Volume Properties
Accessible surface: 631.905	Positive charged surface: 381.641	Negative charged surface: 250.264	Volume: 324.75
Hydrophobic surface: 486.524	Hydrophilic surface: 145.381

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules: no related molecules available.