MMsINC Database Search


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MMsINC code: MMs02408431

Type: Neutral
Formula: C₁₇H₁₄N₂O₅S

SMILES:

S(O)(=O)(=O)c1c2c(ccc1)c(O)c(N=Nc1ccccc1OC)cc2

InChI:

InChI=1/C17H14N2O5S/c1-24-15-7-3-2-6-13(15)18-19-14-10-9-11-12(17(14)20)5-4-8-16(11)25(21,22)23/h2-10,20H,1H3,(H,21,22,23)/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.668 kcal/mol

Physical Properties
Molecular Weight: 358.374 g/mol	logS: -4.89406	SlogP: 3.6504	Reactive groups: 0

Topological Properties
Globularity: 0.00789402	Sterimol/B1: 2.49096	Sterimol/B2: 2.55925	Sterimol/B3: 3.22168
Sterimol/B4: 7.624	Sterimol/L: 16.3808

Surface and Volume Properties
Accessible surface: 584.689	Positive charged surface: 316.354	Negative charged surface: 255.832	Volume: 302.375
Hydrophobic surface: 428.64	Hydrophilic surface: 156.049

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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

MMs02408432
NCID-ZINC04804143