MMsINC Database Search


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

MMsINC code: MMs01397617

Type: Neutral
Formula: C₂₁H₂₁NO₂S

SMILES:

S(=O)(=O)(Nc1ccccc1Cc1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C21H21NO2S/c1-16-12-13-20(14-17(16)2)25(23,24)22-21-11-7-6-10-19(21)15-18-8-4-3-5-9-18/h3-14,22H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9889 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -5.79749	SlogP: 4.69501	Reactive groups: 0

Topological Properties
Globularity: 0.398701	Sterimol/B1: 3.38275	Sterimol/B2: 5.19926	Sterimol/B3: 6.24949
Sterimol/B4: 6.58499	Sterimol/L: 12.2374

Surface and Volume Properties
Accessible surface: 536.538	Positive charged surface: 296.332	Negative charged surface: 240.205	Volume: 339.125
Hydrophobic surface: 465.644	Hydrophilic surface: 70.894

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.