MMsINC Database Search


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

MMsINC code: MMs00960806

Type: Neutral
Formula: C₁₄H₁₈N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(C)C)c1c(noc1C)C

InChI:

InChI=1/C14H18N2O3S/c1-9(2)12-5-7-13(8-6-12)16-20(17,18)14-10(3)15-19-11(14)4/h5-9,16H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5132 kcal/mol

Physical Properties
Molecular Weight: 294.375 g/mol	logS: -3.82421	SlogP: 3.21564	Reactive groups: 0

Topological Properties
Globularity: 0.146195	Sterimol/B1: 2.21412	Sterimol/B2: 3.84758	Sterimol/B3: 3.97296
Sterimol/B4: 6.69028	Sterimol/L: 14.2506

Surface and Volume Properties
Accessible surface: 492.912	Positive charged surface: 276.729	Negative charged surface: 216.183	Volume: 270.25
Hydrophobic surface: 355.392	Hydrophilic surface: 137.52

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.