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ACROSORGANICS-ZINC04216565

MMsINC code: MMs00016737

Type: Ionized
Formula: C₁₆H₈N₂O₈S₂-2

SMILES:

S(=O)(=O)([O-])c1cc2c(N\C(=C\3/Nc4c(cc(S(=O)(=O)[O-])cc4)C/3
=O)\C2=O)cc1

InChI:

InChI=1/C16H10N2O8S2/c19-15-9-5-7(27(21,22)23)1-3-11(9)17-13(15)14-16(20)10-6-8(28(24,25)26)2-4-12(10)18-14/h1-6,17-18H,(H,21,22,23)(H,24,25,26)/p-2/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.559 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 420.378 g/mol	logS: -4.55974	SlogP: 0.623	Reactive groups: 1

Topological Properties
Globularity: 0.00796227	Sterimol/B1: 3.11266	Sterimol/B2: 3.155	Sterimol/B3: 3.16335
Sterimol/B4: 5.70838	Sterimol/L: 18.7933

Surface and Volume Properties
Accessible surface: 572.699	Positive charged surface: 203.054	Negative charged surface: 369.646	Volume: 309.375
Hydrophobic surface: 239.068	Hydrophilic surface: 333.631

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00016736
ACROSORGANICS-ZINC04216565