MMsINC Database Search


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

MMsINC code: MMs00974947

Type: Neutral
Formula: C₂₂H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)Cc1ccccc1)c1cc2CCN(c2cc1)C(=O)C

InChI:

InChI=1/C22H26N2O3S/c1-17(25)24-14-11-20-16-21(7-8-22(20)24)28(26,27)23-12-9-19(10-13-23)15-18-5-3-2-4-6-18/h2-8,16,19H,9-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.443 kcal/mol

Physical Properties
Molecular Weight: 398.527 g/mol	logS: -4.3573	SlogP: 3.23894	Reactive groups: 0

Topological Properties
Globularity: 0.0725729	Sterimol/B1: 2.73044	Sterimol/B2: 3.54131	Sterimol/B3: 5.46856
Sterimol/B4: 6.90041	Sterimol/L: 18.9269

Surface and Volume Properties
Accessible surface: 666.421	Positive charged surface: 419.552	Negative charged surface: 246.868	Volume: 381.125
Hydrophobic surface: 575.731	Hydrophilic surface: 90.69

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.