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MMsINC code: MMs02339325

Type: Ionized
Formula: C₂₂H₃₂NOS+

SMILES:

S(C(=O)C(C1CCCC=C1)c1ccccc1)CCCC[NH+]1CCCC1

InChI:

InChI=1/C22H31NOS/c24-22(25-18-10-9-17-23-15-7-8-16-23)21(19-11-3-1-4-12-19)20-13-5-2-6-14-20/h1,3-5,11-13,20-21H,2,6-10,14-18H2/p+1/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0528 kcal/mol

Physical Properties
Molecular Weight: 358.57 g/mol	logS: -5.14003	SlogP: 3.8452	Reactive groups: 0

Topological Properties
Globularity: 0.0417904	Sterimol/B1: 2.5013	Sterimol/B2: 3.61985	Sterimol/B3: 3.76565
Sterimol/B4: 10.0419	Sterimol/L: 19.6267

Surface and Volume Properties
Accessible surface: 695.906	Positive charged surface: 512.836	Negative charged surface: 183.07	Volume: 383
Hydrophobic surface: 598.682	Hydrophilic surface: 97.224

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02339324
NCID-ZINC01712602