MMsINC Database Search


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

MMsINC code: MMs02527228

Type: Neutral
Formula: C₂₂H₂₀N₄O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1n[nH]c2c1cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H20N4O3S/c27-22(21-19-7-3-4-8-20(19)23-24-21)25-11-13-26(14-12-25)30(28,29)18-10-9-16-5-1-2-6-17(16)15-18/h1-10,15H,11-14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.017 kcal/mol

Physical Properties
Molecular Weight: 420.493 g/mol	logS: -5.59528	SlogP: 2.8628	Reactive groups: 0

Topological Properties
Globularity: 0.0811412	Sterimol/B1: 3.04482	Sterimol/B2: 3.15593	Sterimol/B3: 5.75145
Sterimol/B4: 7.18125	Sterimol/L: 18.988

Surface and Volume Properties
Accessible surface: 660.719	Positive charged surface: 372.777	Negative charged surface: 271.118	Volume: 376
Hydrophobic surface: 529.882	Hydrophilic surface: 130.837

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.