MMsINC Database Search


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

MMsINC code: MMs01936486

Type: Neutral
Formula: C₁₅H₁₀N₂O₃S

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)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6527 kcal/mol

Physical Properties
Molecular Weight: 298.322 g/mol	logS: -5.69932	SlogP: 2.83788	Reactive groups: 0

Topological Properties
Globularity: 1.46319e-07	Sterimol/B1: 2.33278	Sterimol/B2: 2.33322	Sterimol/B3: 3.73899
Sterimol/B4: 6.4267	Sterimol/L: 15.3423

Surface and Volume Properties
Accessible surface: 509.733	Positive charged surface: 243.684	Negative charged surface: 266.049	Volume: 265.875
Hydrophobic surface: 240.513	Hydrophilic surface: 269.22

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs01936487
IBS-ZINC05271767