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MMsINC code: MMs01659195

Type: Neutral
Formula: C₂₁H₂₄N₃O₃S+

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(=O)c1[nH+]ccn1CCCC

InChI:

InChI=1/C21H23N3O3S/c1-3-4-14-24-15-13-22-21(24)20(25)17-9-8-12-19(16-17)28(26,27)23(2)18-10-6-5-7-11-18/h5-13,15-16H,3-4,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8019 kcal/mol

Physical Properties
Molecular Weight: 398.507 g/mol	logS: -4.54497	SlogP: 3.4248	Reactive groups: 0

Topological Properties
Globularity: 0.0877455	Sterimol/B1: 2.32882	Sterimol/B2: 4.81069	Sterimol/B3: 4.87778
Sterimol/B4: 8.76296	Sterimol/L: 17.7192

Surface and Volume Properties
Accessible surface: 669.815	Positive charged surface: 465.85	Negative charged surface: 203.965	Volume: 384.75
Hydrophobic surface: 495.101	Hydrophilic surface: 174.714

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01659196
ENAMINE-ZINC06167932