MMsINC Database Search


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MMsINC code: MMs00209592

Type: Ionized
Formula: C₂₂H₂₃N₃O₃S

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)C[NH+](Cc2ccccc2)Cc2ccccc2)cc1

InChI:

InChI=1/C22H23N3O3S/c23-29(27,28)21-13-11-20(12-14-21)24-22(26)17-25(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14H,15-17H2,(H3,23,24,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2468 kcal/mol

Physical Properties
Molecular Weight: 409.51 g/mol	logS: -5.24727	SlogP: 2.4148	Reactive groups: 0

Topological Properties
Globularity: 0.125573	Sterimol/B1: 2.80576	Sterimol/B2: 3.03913	Sterimol/B3: 5.72434
Sterimol/B4: 8.3331	Sterimol/L: 18.7546

Surface and Volume Properties
Accessible surface: 672.381	Positive charged surface: 370.134	Negative charged surface: 302.247	Volume: 392.375
Hydrophobic surface: 528.28	Hydrophilic surface: 144.101

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs00209591
ASINEX-ZINC00891554