MMsINC Database Search


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

MMsINC code: MMs02232812

Type: Neutral
Formula: C₂₂H₁₅NO₂S

SMILES:

S(=O)(=O)(Nc1c2c3c4c(cc2)cccc4ccc3cc1)c1ccccc1

InChI:

InChI=1/C22H15NO2S/c24-26(25,18-7-2-1-3-8-18)23-20-14-12-17-10-9-15-5-4-6-16-11-13-19(20)22(17)21(15)16/h1-14,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.701 kcal/mol

Physical Properties
Molecular Weight: 357.433 g/mol	logS: -8.13186	SlogP: 5.3848	Reactive groups: 0

Topological Properties
Globularity: 0.199823	Sterimol/B1: 2.55272	Sterimol/B2: 4.96294	Sterimol/B3: 5.25061
Sterimol/B4: 6.76993	Sterimol/L: 13.7668

Surface and Volume Properties
Accessible surface: 557.112	Positive charged surface: 257.209	Negative charged surface: 270.805	Volume: 324.375
Hydrophobic surface: 481.933	Hydrophilic surface: 75.179

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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.