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MMsINC code: MMs00983237

Type: Ionized
Formula: C₂₁H₂₇N₂O₂S+

SMILES:

s1c2-c3c(OCc2cc1C(=O)NCC[NH+]1CCCCCC1)cccc3C

InChI:

InChI=1/C21H26N2O2S/c1-15-7-6-8-17-19(15)20-16(14-25-17)13-18(26-20)21(24)22-9-12-23-10-4-2-3-5-11-23/h6-8,13H,2-5,9-12,14H2,1H3,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2953 kcal/mol

Physical Properties
Molecular Weight: 371.525 g/mol	logS: -5.20898	SlogP: 3.07102	Reactive groups: 0

Topological Properties
Globularity: 0.0322601	Sterimol/B1: 2.43717	Sterimol/B2: 3.54683	Sterimol/B3: 3.77782
Sterimol/B4: 7.75229	Sterimol/L: 20.2875

Surface and Volume Properties
Accessible surface: 645.74	Positive charged surface: 462.367	Negative charged surface: 183.373	Volume: 367.375
Hydrophobic surface: 562.346	Hydrophilic surface: 83.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00983236
CHEMDIV-ZINC05049958