MMsINC Database Search


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MMsINC code: MMs02389797

Type: Neutral
Formula: C₁₇H₁₄N₂O₅S

SMILES:

S(O)(=O)(=O)c1cc(N=Nc2ccccc2OC)c(O)c2c1cccc2

InChI:

InChI=1/C17H14N2O5S/c1-24-15-9-5-4-8-13(15)18-19-14-10-16(25(21,22)23)11-6-2-3-7-12(11)17(14)20/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)=98.8623 kcal/mol

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

Topological Properties
Globularity: 0.00944121	Sterimol/B1: 2.57134	Sterimol/B2: 3.20918	Sterimol/B3: 3.37801
Sterimol/B4: 7.48201	Sterimol/L: 16.1787

Surface and Volume Properties
Accessible surface: 581.295	Positive charged surface: 314.458	Negative charged surface: 254.897	Volume: 304.375
Hydrophobic surface: 425.56	Hydrophilic surface: 155.735

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

MMs02389798
NCID-ZINC04528645