MMsINC Database Search


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MMsINC code: MMs02255948

Type: Ionized
Formula: C₁₆H₁₂N₂O₆S₂-2

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)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3661 kcal/mol

Physical Properties
Molecular Weight: 392.412 g/mol	logS: -4.84714	SlogP: 1.9738	Reactive groups: 0

Topological Properties
Globularity: 0.070545	Sterimol/B1: 2.15286	Sterimol/B2: 2.51062	Sterimol/B3: 5.49327
Sterimol/B4: 8.11364	Sterimol/L: 15.2104

Surface and Volume Properties
Accessible surface: 564.65	Positive charged surface: 214.243	Negative charged surface: 340.667	Volume: 308.375
Hydrophobic surface: 295.531	Hydrophilic surface: 269.119

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 6	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

search links for this molecule:

Parent related molecule:

MMs02255947
NCID-ZINC01603212