MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02339323

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)=46.5455 kcal/mol

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

Topological Properties
Globularity: 0.0447154	Sterimol/B1: 2.56224	Sterimol/B2: 3.61593	Sterimol/B3: 3.82388
Sterimol/B4: 9.56736	Sterimol/L: 19.9853

Surface and Volume Properties
Accessible surface: 692.026	Positive charged surface: 513.53	Negative charged surface: 178.497	Volume: 388.375
Hydrophobic surface: 595.52	Hydrophilic surface: 96.506

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:

MMs02339322
NCID-ZINC01712601