MMsINC Database Search


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

MMsINC code: MMs00249812

Type: Neutral
Formula: C₂₂H₂₄N₂O₄S₂

SMILES:

S(=O)(=O)(N1CCCN(S(=O)(=O)c2cc3c(cc2)cccc3)CC1)c1ccc(cc1)C

InChI:

InChI=1/C22H24N2O4S2/c1-18-7-10-21(11-8-18)29(25,26)23-13-4-14-24(16-15-23)30(27,28)22-12-9-19-5-2-3-6-20(19)17-22/h2-3,5-12,17H,4,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4496 kcal/mol

Physical Properties
Molecular Weight: 444.576 g/mol	logS: -5.70875	SlogP: 3.23352	Reactive groups: 0

Topological Properties
Globularity: 0.18961	Sterimol/B1: 4.20165	Sterimol/B2: 4.69686	Sterimol/B3: 5.49642
Sterimol/B4: 7.12896	Sterimol/L: 14.7782

Surface and Volume Properties
Accessible surface: 627.754	Positive charged surface: 373.523	Negative charged surface: 248.848	Volume: 395.25
Hydrophobic surface: 555.55	Hydrophilic surface: 72.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.