MMsINC Database Search


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

ASINEX-ZINC02858577

MMsINC code: MMs00279499

Type: Ionized
Formula: C₁₇H₁₅N₂O₄S-

SMILES:

S1C2N(C(=O)C2NC(=O)Cc2ccccc2)C(C(=O)[O-])=C(C1)C=C

InChI:

InChI=1/C17H16N2O4S/c1-2-11-9-24-16-13(15(21)19(16)14(11)17(22)23)18-12(20)8-10-6-4-3-5-7-10/h2-7,13,16H,1,8-9H2,(H,18,20)(H,22,23)/p-1/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7444 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -4.47628	SlogP: -0.18103	Reactive groups: 0

Topological Properties
Globularity: 0.0458511	Sterimol/B1: 2.99007	Sterimol/B2: 3.3959	Sterimol/B3: 3.74722
Sterimol/B4: 5.63051	Sterimol/L: 17.8559

Surface and Volume Properties
Accessible surface: 576.533	Positive charged surface: 249.211	Negative charged surface: 298.578	Volume: 308
Hydrophobic surface: 345.617	Hydrophilic surface: 230.916

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

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:

MMs00279498
ASINEX-ZINC02858577