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MMsINC code: MMs01255226

Type: Neutral
Formula: C₂₁H₂₆N₃O₃S+

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(=O)N1CC[NH+](CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C21H25N3O3S/c1-22-28(26,27)20-11-5-10-19(17-20)21(25)24-15-13-23(14-16-24)12-6-9-18-7-3-2-4-8-18/h2-11,17,22H,12-16H2,1H3/p+1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5548 kcal/mol

Physical Properties
Molecular Weight: 400.523 g/mol	logS: -3.55906	SlogP: 0.6488	Reactive groups: 0

Topological Properties
Globularity: 0.112294	Sterimol/B1: 2.30943	Sterimol/B2: 2.7712	Sterimol/B3: 6.32475
Sterimol/B4: 9.31293	Sterimol/L: 18.0884

Surface and Volume Properties
Accessible surface: 699.695	Positive charged surface: 464.534	Negative charged surface: 235.161	Volume: 389
Hydrophobic surface: 545.661	Hydrophilic surface: 154.034

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

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Ions/Tautomers related molecules

MMs01255227
ENAMINE-ZINC02620818