MMsINC Database Search


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

ASINEX-ZINC02646187

MMsINC code: MMs00275914

Type: Ionized
Formula: C₁₉H₁₇N₂O₆S-

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1cc2OCCOc2cc1

InChI:

InChI=1/C19H18N2O6S/c22-19(23)16(9-12-11-20-15-4-2-1-3-14(12)15)21-28(24,25)13-5-6-17-18(10-13)27-8-7-26-17/h1-6,10-11,16,20-21H,7-9H2,(H,22,23)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1281 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.419 g/mol	logS: -3.84802	SlogP: 0.57857	Reactive groups: 0

Topological Properties
Globularity: 0.264473	Sterimol/B1: 2.097	Sterimol/B2: 2.99617	Sterimol/B3: 5.64117
Sterimol/B4: 8.80512	Sterimol/L: 13.9571

Surface and Volume Properties
Accessible surface: 542.266	Positive charged surface: 311.54	Negative charged surface: 227.974	Volume: 343.25
Hydrophobic surface: 342.194	Hydrophilic surface: 200.072

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00275913
ASINEX-ZINC02646187