MMsINC Database Search


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MMsINC code: MMs01518460

Type: Ionized
Formula: C₂₄H₂₅N₂O₂S+

SMILES:

s1c2c(nc1C1CC[NH+](CC1)CC1=CC(Oc3c1ccc(C)c3C)=O)cccc2

InChI:

InChI=1/C24H24N2O2S/c1-15-7-8-19-18(13-22(27)28-23(19)16(15)2)14-26-11-9-17(10-12-26)24-25-20-5-3-4-6-21(20)29-24/h3-8,13,17H,9-12,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2118 kcal/mol

Physical Properties
Molecular Weight: 405.542 g/mol	logS: -6.06172	SlogP: 3.67804	Reactive groups: 0

Topological Properties
Globularity: 0.0881654	Sterimol/B1: 2.19198	Sterimol/B2: 3.65795	Sterimol/B3: 5.06057
Sterimol/B4: 7.6732	Sterimol/L: 19.3579

Surface and Volume Properties
Accessible surface: 677.756	Positive charged surface: 423.106	Negative charged surface: 254.65	Volume: 395.125
Hydrophobic surface: 577.804	Hydrophilic surface: 99.952

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01518459
ENAMINE-ZINC03588442