MMsINC Database Search


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

MMsINC code: MMs02122739

Type: Neutral
Formula: C₁₇H₂₀N₂O₃S

SMILES:

S(=O)(=O)(NC(=O)Nc1cc(C)c(cc1)C(C)C)c1ccccc1

InChI:

InChI=1/C17H20N2O3S/c1-12(2)16-10-9-14(11-13(16)3)18-17(20)19-23(21,22)15-7-5-4-6-8-15/h4-12H,1-3H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6113 kcal/mol

Physical Properties
Molecular Weight: 332.424 g/mol	logS: -5.45342	SlogP: 3.62882	Reactive groups: 0

Topological Properties
Globularity: 0.116213	Sterimol/B1: 2.30583	Sterimol/B2: 3.14548	Sterimol/B3: 5.9715
Sterimol/B4: 6.62697	Sterimol/L: 15.4793

Surface and Volume Properties
Accessible surface: 585.949	Positive charged surface: 333.428	Negative charged surface: 252.521	Volume: 314.125
Hydrophobic surface: 426.448	Hydrophilic surface: 159.501

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.