MMsINC Database Search


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

MMsINC code: MMs00499093

Type: Neutral
Formula: C₁₃H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NC(C)C)c1ccc(cc1)C1CC(=O)NC1

InChI:

InChI=1/C13H18N2O3S/c1-9(2)15-19(17,18)12-5-3-10(4-6-12)11-7-13(16)14-8-11/h3-6,9,11,15H,7-8H2,1-2H3,(H,14,16)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.2944 kcal/mol

Physical Properties
Molecular Weight: 282.364 g/mol	logS: -1.9902	SlogP: 0.9768	Reactive groups: 0

Topological Properties
Globularity: 0.0922754	Sterimol/B1: 2.7327	Sterimol/B2: 3.56892	Sterimol/B3: 3.72248
Sterimol/B4: 6.14007	Sterimol/L: 14.9661

Surface and Volume Properties
Accessible surface: 489.518	Positive charged surface: 301.918	Negative charged surface: 187.6	Volume: 255.75
Hydrophobic surface: 287.426	Hydrophilic surface: 202.092

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.