MMsINC Database Search


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MMsINC code: MMs00341992

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₂S

SMILES:

Clc1c2c(sc1C(=O)Nc1ccccc1C(=O)N1CCCCC1)cccc2

InChI:

InChI=1/C21H19ClN2O2S/c22-18-15-9-3-5-11-17(15)27-19(18)20(25)23-16-10-4-2-8-14(16)21(26)24-12-6-1-7-13-24/h2-5,8-11H,1,6-7,12-13H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8159 kcal/mol

Physical Properties
Molecular Weight: 398.914 g/mol	logS: -6.5368	SlogP: 5.4331	Reactive groups: 0

Topological Properties
Globularity: 0.047788	Sterimol/B1: 3.67502	Sterimol/B2: 3.95661	Sterimol/B3: 4.68943
Sterimol/B4: 7.3758	Sterimol/L: 16.4228

Surface and Volume Properties
Accessible surface: 628.293	Positive charged surface: 343.648	Negative charged surface: 279.509	Volume: 356.875
Hydrophobic surface: 582.611	Hydrophilic surface: 45.682

Pharmacophoric Properties
Hydrogen bond donors: 1	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.