MMsINC Database Search


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MMsINC code: MMs01661291

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₂S

SMILES:

Clc1ccc(cc1)-c1n(-c2ccccc2C)c(SCC(OC(C)(C)C)=O)nc1

InChI:

InChI=1/C22H23ClN2O2S/c1-15-7-5-6-8-18(15)25-19(16-9-11-17(23)12-10-16)13-24-21(25)28-14-20(26)27-22(2,3)4/h5-13H,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.935 kcal/mol

Physical Properties
Molecular Weight: 414.957 g/mol	logS: -8.00985	SlogP: 5.93492	Reactive groups: 1

Topological Properties
Globularity: 0.0622392	Sterimol/B1: 2.19823	Sterimol/B2: 4.98184	Sterimol/B3: 6.3111
Sterimol/B4: 6.32573	Sterimol/L: 20.1679

Surface and Volume Properties
Accessible surface: 682.743	Positive charged surface: 394.661	Negative charged surface: 288.081	Volume: 391
Hydrophobic surface: 577.556	Hydrophilic surface: 105.187

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.