MMsINC Database Search


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

MMsINC code: MMs00707027

Type: Ionized
Formula: C₂₄H₂₆N₃O₂S+

SMILES:

S1\C(=C\c2ccc(OCC=C)cc2)\C(=O)N=C1N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C24H25N3O2S/c1-2-16-29-21-10-8-19(9-11-21)17-22-23(28)25-24(30-22)27-14-12-26(13-15-27)18-20-6-4-3-5-7-20/h2-11,17H,1,12-16,18H2/p+1/b22-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3377 kcal/mol

Physical Properties
Molecular Weight: 420.557 g/mol	logS: -5.41629	SlogP: 2.8888	Reactive groups: 0

Topological Properties
Globularity: 0.0326072	Sterimol/B1: 3.09377	Sterimol/B2: 3.90983	Sterimol/B3: 4.60224
Sterimol/B4: 4.71002	Sterimol/L: 25.1458

Surface and Volume Properties
Accessible surface: 743.43	Positive charged surface: 485.649	Negative charged surface: 257.781	Volume: 417.625
Hydrophobic surface: 554.431	Hydrophilic surface: 188.999

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00707026
CHEMBRIDGE-ZINC02316164