MMsINC Database Search


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MMsINC code: MMs01900552

Type: Neutral
Formula: C₂₂H₂₃N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)C\C=C\c1ccccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C22H23N3O2S/c26-28(27,21-12-4-10-20-11-5-13-23-22(20)21)25-17-15-24(16-18-25)14-6-9-19-7-2-1-3-8-19/h1-13H,14-18H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2366 kcal/mol

Physical Properties
Molecular Weight: 393.511 g/mol	logS: -4.20743	SlogP: 3.2545	Reactive groups: 0

Topological Properties
Globularity: 0.1152	Sterimol/B1: 3.11874	Sterimol/B2: 3.61048	Sterimol/B3: 6.11598
Sterimol/B4: 6.14731	Sterimol/L: 17.6693

Surface and Volume Properties
Accessible surface: 660.282	Positive charged surface: 399.542	Negative charged surface: 255.482	Volume: 374
Hydrophobic surface: 582.831	Hydrophilic surface: 77.451

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

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Ions/Tautomers related molecules

MMs01900553
IBS-ZINC04837536