MMsINC Database Search


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MMsINC code: MMs01781318

Type: Ionized
Formula: C₂₄H₂₄NO₄S-

SMILES:

s1cc(-c2ccc(OCC)cc2)c(C(=O)[O-])c1NC(=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C24H25NO4S/c1-5-29-18-12-8-15(9-13-18)19-14-30-22(20(19)23(27)28)25-21(26)16-6-10-17(11-7-16)24(2,3)4/h6-14H,5H2,1-4H3,(H,25,26)(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0008 kcal/mol

Physical Properties
Molecular Weight: 422.525 g/mol	logS: -8.37328	SlogP: 4.7271	Reactive groups: 0

Topological Properties
Globularity: 0.0247726	Sterimol/B1: 2.67461	Sterimol/B2: 3.41514	Sterimol/B3: 3.62155
Sterimol/B4: 7.12035	Sterimol/L: 22.8006

Surface and Volume Properties
Accessible surface: 721.196	Positive charged surface: 423.366	Negative charged surface: 297.829	Volume: 405.375
Hydrophobic surface: 545.368	Hydrophilic surface: 175.828

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

MMs01781317
IBS-ZINC02060364