MMsINC Database Search


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

MMsINC code: MMs02427429

Type: Neutral
Formula: C₉H₁₀N₂O₂S

SMILES:

S(C(Nc1ccc(cc1)C(O)=O)=N)C

InChI:

InChI=1/C9H10N2O2S/c1-14-9(10)11-7-4-2-6(3-5-7)8(12)13/h2-5H,1H3,(H2,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0072 kcal/mol

Physical Properties
Molecular Weight: 210.257 g/mol	logS: -2.80497	SlogP: 2.09447	Reactive groups: 0

Topological Properties
Globularity: 0.0213066	Sterimol/B1: 2.07799	Sterimol/B2: 2.45279	Sterimol/B3: 3.30558
Sterimol/B4: 5.38836	Sterimol/L: 14.6506

Surface and Volume Properties
Accessible surface: 401.126	Positive charged surface: 216.472	Negative charged surface: 184.654	Volume: 188.625
Hydrophobic surface: 207.054	Hydrophilic surface: 194.072

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs02427430
NCID-ZINC05010532