MMsINC Database Search


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

MMsINC code: MMs02643821

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S

SMILES:

S=C1NC(C(C(OC)=O)=C(N1C)C)c1ccc(O)cc1

InChI:

InChI=1/C14H16N2O3S/c1-8-11(13(18)19-3)12(15-14(20)16(8)2)9-4-6-10(17)7-5-9/h4-7,12,17H,1-3H3,(H,15,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8939 kcal/mol

Physical Properties
Molecular Weight: 292.359 g/mol	logS: -3.5032	SlogP: 1.7957	Reactive groups: 0

Topological Properties
Globularity: 0.146367	Sterimol/B1: 2.62053	Sterimol/B2: 4.24543	Sterimol/B3: 4.55924
Sterimol/B4: 6.96636	Sterimol/L: 12.5503

Surface and Volume Properties
Accessible surface: 489.745	Positive charged surface: 320.539	Negative charged surface: 169.206	Volume: 268.375
Hydrophobic surface: 330.518	Hydrophilic surface: 159.227

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.