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MMsINC code: MMs02255947

Type: Neutral
Formula: C₁₆H₁₄N₂O₆S₂

SMILES:

S(O)(=O)(=O)c1cc(N)ccc1Nc1c2c(cccc2)c(S(O)(=O)=O)cc1

InChI:

InChI=1/C16H14N2O6S2/c17-10-5-6-14(16(9-10)26(22,23)24)18-13-7-8-15(25(19,20)21)12-4-2-1-3-11(12)13/h1-9,18H,17H2,(H,19,20,21)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.337 kcal/mol

Physical Properties
Molecular Weight: 394.428 g/mol	logS: -4.7041	SlogP: 1.5276	Reactive groups: 0

Topological Properties
Globularity: 0.0672499	Sterimol/B1: 2.25433	Sterimol/B2: 2.51199	Sterimol/B3: 4.85797
Sterimol/B4: 8.171	Sterimol/L: 14.7425

Surface and Volume Properties
Accessible surface: 563.772	Positive charged surface: 257.668	Negative charged surface: 296.028	Volume: 307.75
Hydrophobic surface: 279.801	Hydrophilic surface: 283.971

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 6	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

MMs02255948
NCID-ZINC01603212