MMsINC Database Search


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

MMsINC code: MMs00881843

Type: Neutral
Formula: C₁₁H₁₂N₂O₂S

SMILES:

s1cccc1-c1onc(c1)C(=O)NCCC

InChI:

InChI=1/C11H12N2O2S/c1-2-5-12-11(14)8-7-9(15-13-8)10-4-3-6-16-10/h3-4,6-7H,2,5H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8164 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -2.87699	SlogP: 2.5429	Reactive groups: 0

Topological Properties
Globularity: 0.00880505	Sterimol/B1: 2.37591	Sterimol/B2: 2.37637	Sterimol/B3: 3.45071
Sterimol/B4: 3.81798	Sterimol/L: 16.928

Surface and Volume Properties
Accessible surface: 460.953	Positive charged surface: 252.384	Negative charged surface: 208.569	Volume: 220.5
Hydrophobic surface: 357.224	Hydrophilic surface: 103.729

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.