MMsINC Database Search


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

MMsINC code: MMs00626780

Type: Neutral
Formula: C₁₀H₁₂N₂O₂S

SMILES:

S=C(Nc1cc(ccc1)C(O)=O)NCC

InChI:

InChI=1/C10H12N2O2S/c1-2-11-10(15)12-8-5-3-4-7(6-8)9(13)14/h3-6H,2H2,1H3,(H,13,14)(H2,11,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9064 kcal/mol

Physical Properties
Molecular Weight: 224.284 g/mol	logS: -2.94144	SlogP: 1.6911	Reactive groups: 0

Topological Properties
Globularity: 0.0259971	Sterimol/B1: 2.57253	Sterimol/B2: 3.55002	Sterimol/B3: 4.15448
Sterimol/B4: 4.87807	Sterimol/L: 13.7661

Surface and Volume Properties
Accessible surface: 434.029	Positive charged surface: 261.956	Negative charged surface: 172.073	Volume: 207.875
Hydrophobic surface: 228.433	Hydrophilic surface: 205.596

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

MMs00626781
CHEMBRIDGE-ZINC00470823