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MMsINC code: MMs00978479

Type: Ionized
Formula: C₁₉H₂₈N₃O₂S+

SMILES:

S(CC(=O)NCC[NH+](CCCC)C)C1=CC(=O)N(c2c1cccc2)C

InChI:

InChI=1/C19H27N3O2S/c1-4-5-11-21(2)12-10-20-18(23)14-25-17-13-19(24)22(3)16-9-7-6-8-15(16)17/h6-9,13H,4-5,10-12,14H2,1-3H3,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4666 kcal/mol

Physical Properties
Molecular Weight: 362.518 g/mol	logS: -4.2569	SlogP: 1.1681	Reactive groups: 0

Topological Properties
Globularity: 0.0394263	Sterimol/B1: 2.4946	Sterimol/B2: 4.31008	Sterimol/B3: 4.87968
Sterimol/B4: 6.18395	Sterimol/L: 21.1018

Surface and Volume Properties
Accessible surface: 677.894	Positive charged surface: 492.82	Negative charged surface: 185.074	Volume: 370
Hydrophobic surface: 503.731	Hydrophilic surface: 174.163

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:

MMs00978478
CHEMDIV-ZINC05008286