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MMsINC code: MMs01397161

Type: Neutral
Formula: C₂₅H₂₈N₃O₃S+

SMILES:

S(=O)(=O)(N(C)c1ccccc1)c1cc(ccc1)C(=O)N1CC[NH+](CC1)Cc1ccccc
1

InChI:

InChI=1/C25H27N3O3S/c1-26(23-12-6-3-7-13-23)32(30,31)24-14-8-11-22(19-24)25(29)28-17-15-27(16-18-28)20-21-9-4-2-5-10-21/h2-14,19H,15-18,20H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6226 kcal/mol

Physical Properties
Molecular Weight: 450.583 g/mol	logS: -4.95268	SlogP: 2.319	Reactive groups: 0

Topological Properties
Globularity: 0.0938793	Sterimol/B1: 3.3787	Sterimol/B2: 4.31384	Sterimol/B3: 4.38697
Sterimol/B4: 7.56292	Sterimol/L: 18.9588

Surface and Volume Properties
Accessible surface: 725.059	Positive charged surface: 473.702	Negative charged surface: 251.357	Volume: 440.375
Hydrophobic surface: 626.496	Hydrophilic surface: 98.563

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

MMs01397162
ENAMINE-ZINC03363323