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MMsINC code: MMs03693349

Type: Ionized
Formula: C₁₉H₂₇N₂O₃S+

SMILES:

S1CC(=O)N(CCCC[NH+]2CCCC2)C1c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C19H26N2O3S/c1-24-19(23)16-8-6-15(7-9-16)18-21(17(22)14-25-18)13-5-4-12-20-10-2-3-11-20/h6-9,18H,2-5,10-14H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.86 kcal/mol

Physical Properties
Molecular Weight: 363.502 g/mol	logS: -3.65762	SlogP: 1.6016	Reactive groups: 0

Topological Properties
Globularity: 0.0559184	Sterimol/B1: 2.34169	Sterimol/B2: 3.13041	Sterimol/B3: 3.79317
Sterimol/B4: 11.5879	Sterimol/L: 17.1285

Surface and Volume Properties
Accessible surface: 666.007	Positive charged surface: 487.201	Negative charged surface: 178.806	Volume: 360.375
Hydrophobic surface: 516.04	Hydrophilic surface: 149.967

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs03693348
PUBCHEM-ZINC06379950