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MMsINC code: MMs03026338

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₂S

SMILES:

Clc1ccccc1COc1ccc(cc1)C(=S)N1CCC(CC1)C(=O)N

InChI:

InChI=1/C20H21ClN2O2S/c21-18-4-2-1-3-16(18)13-25-17-7-5-15(6-8-17)20(26)23-11-9-14(10-12-23)19(22)24/h1-8,14H,9-13H2,(H2,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.84 kcal/mol

Physical Properties
Molecular Weight: 388.919 g/mol	logS: -6.03691	SlogP: 4.0582	Reactive groups: 0

Topological Properties
Globularity: 0.0439042	Sterimol/B1: 2.77505	Sterimol/B2: 4.89235	Sterimol/B3: 4.97284
Sterimol/B4: 5.48411	Sterimol/L: 19.676

Surface and Volume Properties
Accessible surface: 641.895	Positive charged surface: 348.404	Negative charged surface: 293.491	Volume: 357.875
Hydrophobic surface: 480.495	Hydrophilic surface: 161.4

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.