MMsINC Database Search


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MMsINC code: MMs00148149

Type: Ionized
Formula: C₂₂H₂₄N₃O₂S+

SMILES:

S1\C(=C\c2ccc(OC)cc2)\C(=O)N=C1N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C22H23N3O2S/c1-27-19-9-7-17(8-10-19)15-20-21(26)23-22(28-20)25-13-11-24(12-14-25)16-18-5-3-2-4-6-18/h2-10,15H,11-14,16H2,1H3/p+1/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4514 kcal/mol

Physical Properties
Molecular Weight: 394.519 g/mol	logS: -4.92006	SlogP: 2.3326	Reactive groups: 0

Topological Properties
Globularity: 0.0380496	Sterimol/B1: 3.36028	Sterimol/B2: 3.60114	Sterimol/B3: 4.26242
Sterimol/B4: 5.09354	Sterimol/L: 22.7117

Surface and Volume Properties
Accessible surface: 688.91	Positive charged surface: 475.903	Negative charged surface: 213.006	Volume: 386
Hydrophobic surface: 554.336	Hydrophilic surface: 134.574

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00148148
ASINEX-ZINC00676622