MMsINC Database Search


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MMsINC code: MMs02524500

Type: Ionized
Formula: C₂₁H₂₈N₃O₃S+

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)N1CC[NH+](CC1)C)c1cc(ccc1C)C

InChI:

InChI=1/C21H27N3O3S/c1-16-4-5-17(2)20(14-16)28(26,27)22-15-18-6-8-19(9-7-18)21(25)24-12-10-23(3)11-13-24/h4-9,14,22H,10-13,15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9607 kcal/mol

Physical Properties
Molecular Weight: 402.539 g/mol	logS: -3.68763	SlogP: 1.01884	Reactive groups: 0

Topological Properties
Globularity: 0.0590024	Sterimol/B1: 2.6573	Sterimol/B2: 2.93004	Sterimol/B3: 5.88305
Sterimol/B4: 6.98316	Sterimol/L: 20.0192

Surface and Volume Properties
Accessible surface: 698.15	Positive charged surface: 470.498	Negative charged surface: 227.652	Volume: 392.25
Hydrophobic surface: 544.653	Hydrophilic surface: 153.497

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02524499
NIH-ZINC02861388