MMsINC Database Search


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

MMsINC code: MMs02688176

Type: Neutral
Formula: C₉H₁₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)N)CC

InChI:

InChI=1/C9H12N2O3S/c1-2-15(13,14)11-8-6-4-3-5-7(8)9(10)12/h3-6,11H,2H2,1H3,(H2,10,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3213 kcal/mol

Physical Properties
Molecular Weight: 228.272 g/mol	logS: -1.80219	SlogP: 0.5471	Reactive groups: 0

Topological Properties
Globularity: 0.143191	Sterimol/B1: 2.56084	Sterimol/B2: 4.19573	Sterimol/B3: 4.45683
Sterimol/B4: 5.15823	Sterimol/L: 11.0122

Surface and Volume Properties
Accessible surface: 403.401	Positive charged surface: 225.211	Negative charged surface: 178.19	Volume: 196.25
Hydrophobic surface: 219.112	Hydrophilic surface: 184.289

Pharmacophoric Properties
Hydrogen bond donors: 2	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.