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MMsINC code: MMs01680363

Type: Ionized
Formula: C₂₃H₂₃N₂O₂S+

SMILES:

s1c2c(nc1C1CC[NH+](CC1)CC1=CC(Oc3c1ccc(c3)C)=O)cccc2

InChI:

InChI=1/C23H22N2O2S/c1-15-6-7-18-17(13-22(26)27-20(18)12-15)14-25-10-8-16(9-11-25)23-24-19-4-2-3-5-21(19)28-23/h2-7,12-13,16H,8-11,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5715 kcal/mol

Physical Properties
Molecular Weight: 391.515 g/mol	logS: -5.90125	SlogP: 3.36962	Reactive groups: 0

Topological Properties
Globularity: 0.0788257	Sterimol/B1: 2.19145	Sterimol/B2: 4.27877	Sterimol/B3: 4.60435
Sterimol/B4: 8.51618	Sterimol/L: 18.6323

Surface and Volume Properties
Accessible surface: 662.796	Positive charged surface: 403.768	Negative charged surface: 259.028	Volume: 379.875
Hydrophobic surface: 556.735	Hydrophilic surface: 106.061

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

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Parent related molecule:

MMs01680362
ENAMINE-ZINC06589309