MMsINC Database Search


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

MMsINC code: MMs01426587

Type: Neutral
Formula: C₁₀H₁₁NO₂S₃

SMILES:

s1cccc1CN(S(=O)(=O)c1sccc1)C

InChI:

InChI=1/C10H11NO2S3/c1-11(8-9-4-2-6-14-9)16(12,13)10-5-3-7-15-10/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6337 kcal/mol

Physical Properties
Molecular Weight: 273.401 g/mol	logS: -2.83802	SlogP: 2.8967	Reactive groups: 0

Topological Properties
Globularity: 0.0832939	Sterimol/B1: 1.969	Sterimol/B2: 3.43009	Sterimol/B3: 4.12051
Sterimol/B4: 5.79675	Sterimol/L: 14.5913

Surface and Volume Properties
Accessible surface: 446.846	Positive charged surface: 204.965	Negative charged surface: 241.881	Volume: 228.625
Hydrophobic surface: 392.77	Hydrophilic surface: 54.076

Pharmacophoric Properties
Hydrogen bond donors: 0	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.