MMsINC Database Search


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

MMsINC code: MMs00083870

Type: Neutral
Formula: C₉H₁₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C)N(C)C

InChI:

InChI=1/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.14983 kcal/mol

Physical Properties
Molecular Weight: 214.289 g/mol	logS: -1.46965	SlogP: 1.21332	Reactive groups: 0

Topological Properties
Globularity: 0.188509	Sterimol/B1: 2.86111	Sterimol/B2: 3.59641	Sterimol/B3: 4.38956
Sterimol/B4: 4.40644	Sterimol/L: 12.0313

Surface and Volume Properties
Accessible surface: 408.648	Positive charged surface: 277.284	Negative charged surface: 131.364	Volume: 198.875
Hydrophobic surface: 328.2	Hydrophilic surface: 80.448

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.