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MMsINC code: MMs01413598

Type: Neutral
Formula: C₁₈H₂₂N₄O₄S₂

SMILES:

s1cccc1S(=O)(=O)N1CCN(CC1)CC(=O)NC(=O)NCc1ccccc1

InChI:

InChI=1/C18H22N4O4S2/c23-16(20-18(24)19-13-15-5-2-1-3-6-15)14-21-8-10-22(11-9-21)28(25,26)17-7-4-12-27-17/h1-7,12H,8-11,13-14H2,(H2,19,20,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0716 kcal/mol

Physical Properties
Molecular Weight: 422.53 g/mol	logS: -3.47918	SlogP: 1.3468	Reactive groups: 0

Topological Properties
Globularity: 0.0499502	Sterimol/B1: 3.07921	Sterimol/B2: 4.50885	Sterimol/B3: 4.62567
Sterimol/B4: 5.61079	Sterimol/L: 19.9998

Surface and Volume Properties
Accessible surface: 677.919	Positive charged surface: 400.489	Negative charged surface: 277.43	Volume: 371.875
Hydrophobic surface: 518.695	Hydrophilic surface: 159.224

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

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Ions/Tautomers related molecules

MMs01413599
ENAMINE-ZINC03391197