MMsINC Database Search


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MMsINC code: MMs01936487

Type: Ionized
Formula: C₁₅H₉N₂O₃S-

SMILES:

S=C(N)\C(=C\c1oc(cc1)-c1cc(ccc1)C(=O)[O-])\C#N

InChI:

InChI=1/C15H10N2O3S/c16-8-11(14(17)21)7-12-4-5-13(20-12)9-2-1-3-10(6-9)15(18)19/h1-7H,(H2,17,21)(H,18,19)/p-1/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6245 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -5.95977	SlogP: 1.50318	Reactive groups: 0

Topological Properties
Globularity: 0.0244471	Sterimol/B1: 3.19495	Sterimol/B2: 3.24215	Sterimol/B3: 4.35783
Sterimol/B4: 5.94876	Sterimol/L: 15.2961

Surface and Volume Properties
Accessible surface: 518.019	Positive charged surface: 222.034	Negative charged surface: 295.985	Volume: 266.125
Hydrophobic surface: 245.65	Hydrophilic surface: 272.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs01936486
IBS-ZINC05271767