MMsINC Database Search


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

MMsINC code: MMs01566062

Type: Neutral
Formula: C₂₀H₂₁NO₃S

SMILES:

S(=O)(=O)(N(C(C(O)c1ccccc1)C)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H21NO3S/c1-15(20(22)17-9-4-3-5-10-17)21(2)25(23,24)19-13-12-16-8-6-7-11-18(16)14-19/h3-15,20,22H,1-2H3/t15-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6655 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -5.06889	SlogP: 3.6779	Reactive groups: 0

Topological Properties
Globularity: 0.0971719	Sterimol/B1: 3.5366	Sterimol/B2: 3.78343	Sterimol/B3: 3.94267
Sterimol/B4: 7.21625	Sterimol/L: 14.9327

Surface and Volume Properties
Accessible surface: 571.621	Positive charged surface: 300.104	Negative charged surface: 263.166	Volume: 337.25
Hydrophobic surface: 484.336	Hydrophilic surface: 87.285

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

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.