MMsINC Database Search


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

MMsINC code: MMs02568463

Type: Neutral
Formula: C₁₄H₁₄N₂O₃S

SMILES:

S1CC(=C(C(=O)NC(C(O)=O)C)C1=N)c1ccccc1

InChI:

InChI=1/C14H14N2O3S/c1-8(14(18)19)16-13(17)11-10(7-20-12(11)15)9-5-3-2-4-6-9/h2-6,8,15H,7H2,1H3,(H,16,17)(H,18,19)/b15-12+/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1786 kcal/mol

Physical Properties
Molecular Weight: 290.343 g/mol	logS: -4.10785	SlogP: 1.75357	Reactive groups: 0

Topological Properties
Globularity: 0.222408	Sterimol/B1: 3.0896	Sterimol/B2: 4.21024	Sterimol/B3: 4.59164
Sterimol/B4: 7.32259	Sterimol/L: 12.2576

Surface and Volume Properties
Accessible surface: 484.398	Positive charged surface: 266.319	Negative charged surface: 218.078	Volume: 263.375
Hydrophobic surface: 232.568	Hydrophilic surface: 251.83

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

Ions/Tautomers related molecules

MMs02568468 OTAVA-ZINC01930614	MMs02568464 OTAVA-ZINC01930614	MMs02568465 OTAVA-ZINC01930614
MMs02568466 OTAVA-ZINC01930614	MMs02568467 OTAVA-ZINC01930614