MMsINC Database Search


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MMsINC code: MMs00716216

Type: Ionized
Formula: C₂₃H₂₄ClN₂OS+

SMILES:

Clc1c2c(sc1C(=O)N1CC[NH+](CC1)C\C=C\c1ccccc1)cc(cc2)C

InChI:

InChI=1/C23H23ClN2OS/c1-17-9-10-19-20(16-17)28-22(21(19)24)23(27)26-14-12-25(13-15-26)11-5-8-18-6-3-2-4-7-18/h2-10,16H,11-15H2,1H3/p+1/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5178 kcal/mol

Physical Properties
Molecular Weight: 411.977 g/mol	logS: -6.58264	SlogP: 3.91722	Reactive groups: 0

Topological Properties
Globularity: 0.0309261	Sterimol/B1: 2.7619	Sterimol/B2: 3.80573	Sterimol/B3: 4.43491
Sterimol/B4: 4.67316	Sterimol/L: 22.625

Surface and Volume Properties
Accessible surface: 693.582	Positive charged surface: 402.954	Negative charged surface: 286.34	Volume: 400
Hydrophobic surface: 629.799	Hydrophilic surface: 63.783

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00716215
CHEMBRIDGE-ZINC02773624