MMsINC Database Search


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MMsINC code: MMs00024319

Type: Neutral
Formula: C₁₇H₁₄N₂O₅S

SMILES:

S(O)(=O)(=O)c1cc(O)c(N=Nc2cc(ccc2O)C)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4253 kcal/mol

Physical Properties
Molecular Weight: 358.374 g/mol	logS: -4.95565	SlogP: 3.65582	Reactive groups: 0

Topological Properties
Globularity: 0.0106943	Sterimol/B1: 2.50682	Sterimol/B2: 3.24846	Sterimol/B3: 3.63188
Sterimol/B4: 7.05348	Sterimol/L: 15.7469

Surface and Volume Properties
Accessible surface: 563.256	Positive charged surface: 281.015	Negative charged surface: 271.339	Volume: 305.5
Hydrophobic surface: 384.022	Hydrophilic surface: 179.234

Pharmacophoric Properties
Hydrogen bond donors: 5	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: no related molecules available.