MMsINC Database Search


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

MMsINC code: MMs02000709

Type: Neutral
Formula: C₂₂H₂₄N₂O₂S

SMILES:

S(=O)(=O)(c1cnc2c(cc(cc2)C)c1N1CCCC1)c1cc(C)c(cc1)C

InChI:

InChI=1/C22H24N2O2S/c1-15-6-9-20-19(12-15)22(24-10-4-5-11-24)21(14-23-20)27(25,26)18-8-7-16(2)17(3)13-18/h6-9,12-14H,4-5,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.584 kcal/mol

Physical Properties
Molecular Weight: 380.512 g/mol	logS: -5.83952	SlogP: 4.59306	Reactive groups: 0

Topological Properties
Globularity: 0.171831	Sterimol/B1: 2.39965	Sterimol/B2: 4.19637	Sterimol/B3: 6.07552
Sterimol/B4: 6.66841	Sterimol/L: 14.7966

Surface and Volume Properties
Accessible surface: 585.225	Positive charged surface: 357.857	Negative charged surface: 225.427	Volume: 363.875
Hydrophobic surface: 500.696	Hydrophilic surface: 84.529

Pharmacophoric Properties
Hydrogen bond donors: 0	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.