MMsINC Database Search


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MMsINC code: MMs02385074

Type: Neutral
Formula: C₂₀H₁₄N₂O₅S

SMILES:

S(O)(=O)(=O)c1cc(O)c(N=Nc2c3c(ccc2O)cccc3)c2c1cccc2

InChI:

InChI=1/C20H14N2O5S/c23-16-10-9-12-5-1-2-6-13(12)19(16)21-22-20-15-8-4-3-7-14(15)18(11-17(20)24)28(25,26)27/h1-11,23-24H,(H,25,26,27)/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.304 kcal/mol

Physical Properties
Molecular Weight: 394.407 g/mol	logS: -6.35961	SlogP: 4.5006	Reactive groups: 0

Topological Properties
Globularity: 0.00715805	Sterimol/B1: 2.52951	Sterimol/B2: 3.2119	Sterimol/B3: 3.24216
Sterimol/B4: 7.4629	Sterimol/L: 16.3988

Surface and Volume Properties
Accessible surface: 595.447	Positive charged surface: 276.823	Negative charged surface: 296.482	Volume: 334
Hydrophobic surface: 425.871	Hydrophilic surface: 169.576

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.