MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02305864

Type: Ionized
Formula: C₁₇H₁₁NO₇S₂-2

SMILES:

S(=O)(=O)([O-])c1cc(NC(=O)c2ccccc2)c2c(c1)cc(S(=O)(=O)[O-])c
c2

InChI:

InChI=1/C17H13NO7S2/c19-17(11-4-2-1-3-5-11)18-16-10-14(27(23,24)25)9-12-8-13(26(20,21)22)6-7-15(12)16/h1-10H,(H,18,19)(H,20,21,22)(H,23,24,25)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6606 kcal/mol

Physical Properties
Molecular Weight: 405.407 g/mol	logS: -5.47593	SlogP: 1.9003	Reactive groups: 0

Topological Properties
Globularity: 0.0365204	Sterimol/B1: 2.95853	Sterimol/B2: 3.13428	Sterimol/B3: 4.56302
Sterimol/B4: 7.92359	Sterimol/L: 16.1276

Surface and Volume Properties
Accessible surface: 593.189	Positive charged surface: 187.026	Negative charged surface: 395.781	Volume: 315.875
Hydrophobic surface: 327.851	Hydrophilic surface: 265.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02305863
NCID-ZINC01669797