MMsINC Database Search


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

MMsINC code: MMs02066532

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCn2c(ccc2)C1c1ccc(cc1)C)c1ccc(cc1)C(=O)C

InChI:

InChI=1/C22H22N2O3S/c1-16-5-7-19(8-6-16)22-21-4-3-13-23(21)14-15-24(22)28(26,27)20-11-9-18(10-12-20)17(2)25/h3-13,22H,14-15H2,1-2H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0808 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -4.25942	SlogP: 4.15492	Reactive groups: 0

Topological Properties
Globularity: 0.143339	Sterimol/B1: 3.17225	Sterimol/B2: 4.30507	Sterimol/B3: 4.71386
Sterimol/B4: 7.15465	Sterimol/L: 17.9775

Surface and Volume Properties
Accessible surface: 636.717	Positive charged surface: 353.312	Negative charged surface: 283.405	Volume: 370.125
Hydrophobic surface: 527.491	Hydrophilic surface: 109.226

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

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.