MMsINC Database Search


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

MMsINC code: MMs00108300

Type: Neutral
Formula: C₁₃H₁₁N₃O₂S

SMILES:

S=C(Nc1ccccc1O)NC(=O)c1cccnc1

InChI:

InChI=1/C13H11N3O2S/c17-11-6-2-1-5-10(11)15-13(19)16-12(18)9-4-3-7-14-8-9/h1-8,17H,(H2,15,16,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.312 kcal/mol

Physical Properties
Molecular Weight: 273.316 g/mol	logS: -3.19827	SlogP: 1.914	Reactive groups: 0

Topological Properties
Globularity: 0.0229438	Sterimol/B1: 2.2957	Sterimol/B2: 2.65977	Sterimol/B3: 3.34476
Sterimol/B4: 5.59533	Sterimol/L: 16.2382

Surface and Volume Properties
Accessible surface: 482.22	Positive charged surface: 290.24	Negative charged surface: 191.98	Volume: 241.75
Hydrophobic surface: 316.345	Hydrophilic surface: 165.875

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: no related molecules available.