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MMsINC code: MMs01551251

Type: Neutral
Formula: C₂₁H₂₈N₃O₃S+

SMILES:

S(=O)(=O)(N(CC(=O)N1CC[NH+](CC1)Cc1ccccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H27N3O3S/c1-18-8-10-20(11-9-18)28(26,27)22(2)17-21(25)24-14-12-23(13-15-24)16-19-6-4-3-5-7-19/h3-11H,12-17H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2398 kcal/mol

Physical Properties
Molecular Weight: 402.539 g/mol	logS: -3.62918	SlogP: 0.80922	Reactive groups: 0

Topological Properties
Globularity: 0.0949127	Sterimol/B1: 2.06774	Sterimol/B2: 4.04672	Sterimol/B3: 4.66142
Sterimol/B4: 9.08759	Sterimol/L: 17.5782

Surface and Volume Properties
Accessible surface: 676.05	Positive charged surface: 461.672	Negative charged surface: 214.378	Volume: 395.5
Hydrophobic surface: 578.774	Hydrophilic surface: 97.276

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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Ions/Tautomers related molecules

MMs01551252
ENAMINE-ZINC04725082