MMsINC Database Search


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

COMGENEX-ZINC06838349

MMsINC code: MMs01216392

Type: Ionized
Formula: C₂₂H₃₄N₃O₂S+

SMILES:

S1CC(N(C(=O)c2ccc(cc2)C)C1C1CCCCC1)C(=O)NCC[NH+](C)C

InChI:

InChI=1/C22H33N3O2S/c1-16-9-11-17(12-10-16)21(27)25-19(20(26)23-13-14-24(2)3)15-28-22(25)18-7-5-4-6-8-18/h9-12,18-19,22H,4-8,13-15H2,1-3H3,(H,23,26)/p+1/t19-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9191 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.599 g/mol	logS: -5.14083	SlogP: 1.71972	Reactive groups: 0

Topological Properties
Globularity: 0.197596	Sterimol/B1: 2.27068	Sterimol/B2: 2.72417	Sterimol/B3: 6.67339
Sterimol/B4: 10.945	Sterimol/L: 15.1074

Surface and Volume Properties
Accessible surface: 688.165	Positive charged surface: 536.37	Negative charged surface: 151.795	Volume: 417.25
Hydrophobic surface: 556.177	Hydrophilic surface: 131.988

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

MMs01216391
COMGENEX-ZINC06838349