MMsINC Database Search


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

MMsINC code: MMs00144122

Type: Ionized
Formula: C₁₉H₁₄NO₆S-

SMILES:

S(C1CC(=O)N(C1=O)c1ccc(OC(=O)C)cc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C19H15NO6S/c1-11(21)26-13-8-6-12(7-9-13)20-17(22)10-16(18(20)23)27-15-5-3-2-4-14(15)19(24)25/h2-9,16H,10H2,1H3,(H,24,25)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.687 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -5.29816	SlogP: 1.3996	Reactive groups: 0

Topological Properties
Globularity: 0.0213037	Sterimol/B1: 3.01011	Sterimol/B2: 3.47348	Sterimol/B3: 4.06322
Sterimol/B4: 6.32457	Sterimol/L: 18.5528

Surface and Volume Properties
Accessible surface: 612.044	Positive charged surface: 296.524	Negative charged surface: 315.519	Volume: 332.75
Hydrophobic surface: 410.767	Hydrophilic surface: 201.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00144121
ASINEX-ZINC00635277