MMsINC Database Search


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MMsINC code: MMs02850355

Type: Neutral
Formula: C₂₃H₂₇N₂O₂S+

SMILES:

s1cccc1C(O)(C(=O)N(CC[N+](C)(C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H27N2O2S/c1-25(2,3)17-16-24(20-13-8-5-9-14-20)22(26)23(27,21-15-10-18-28-21)19-11-6-4-7-12-19/h4-15,18,27H,16-17H2,1-3H3/q+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=208.79 kcal/mol

Physical Properties
Molecular Weight: 395.547 g/mol	logS: -4.38842	SlogP: 4.0349	Reactive groups: 0

Topological Properties
Globularity: 0.337086	Sterimol/B1: 3.70152	Sterimol/B2: 4.61439	Sterimol/B3: 6.27488
Sterimol/B4: 8.7634	Sterimol/L: 13.6251

Surface and Volume Properties
Accessible surface: 629.886	Positive charged surface: 385.914	Negative charged surface: 243.972	Volume: 389.25
Hydrophobic surface: 570.609	Hydrophilic surface: 59.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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: no related molecules available.