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MMsINC code: MMs03102118

Type: Ionized
Formula: C₂₁H₂₇N₂OS+

SMILES:

S1c2c(N(c3c1cccc3)CCC[NH+](C)C)cc(cc2)C(=O)CCC

InChI:

InChI=1/C21H26N2OS/c1-4-8-19(24)16-11-12-21-18(15-16)23(14-7-13-22(2)3)17-9-5-6-10-20(17)25-21/h5-6,9-12,15H,4,7-8,13-14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1526 kcal/mol

Physical Properties
Molecular Weight: 355.526 g/mol	logS: -4.84473	SlogP: 3.8067	Reactive groups: 0

Topological Properties
Globularity: 0.0448917	Sterimol/B1: 3.2429	Sterimol/B2: 3.52501	Sterimol/B3: 6.50636
Sterimol/B4: 7.25498	Sterimol/L: 17.001

Surface and Volume Properties
Accessible surface: 644.413	Positive charged surface: 461.365	Negative charged surface: 183.048	Volume: 367.5
Hydrophobic surface: 498.083	Hydrophilic surface: 146.33

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Parent related molecule:

MMs03102117
PUBCHEM-ZINC04215169