MMsINC Database Search


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

MMsINC code: MMs03512966

Type: Neutral
Formula: C₁₁H₁₂N₂O₂S

SMILES:

S(=O)(=O)(NCC)c1c2ncccc2ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9211 kcal/mol

Physical Properties
Molecular Weight: 236.295 g/mol	logS: -2.13861	SlogP: 1.533	Reactive groups: 0

Topological Properties
Globularity: 0.113665	Sterimol/B1: 2.46618	Sterimol/B2: 4.62258	Sterimol/B3: 4.95028
Sterimol/B4: 5.5796	Sterimol/L: 11.4845

Surface and Volume Properties
Accessible surface: 412.229	Positive charged surface: 233.876	Negative charged surface: 173.345	Volume: 212.375
Hydrophobic surface: 302.602	Hydrophilic surface: 109.627

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.