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MMsINC code: MMs02085790

Type: Neutral
Formula: C₁₈H₁₆ClN₃OS

SMILES:

Clc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)Nc1sccc1

InChI:

InChI=1/C18H16ClN3OS/c19-14-7-5-13(6-8-14)17-15-3-1-9-21(15)10-11-22(17)18(23)20-16-4-2-12-24-16/h1-9,12,17H,10-11H2,(H,20,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9208 kcal/mol

Physical Properties
Molecular Weight: 357.865 g/mol	logS: -4.19629	SlogP: 5.202	Reactive groups: 0

Topological Properties
Globularity: 0.114688	Sterimol/B1: 2.78676	Sterimol/B2: 4.33012	Sterimol/B3: 4.59887
Sterimol/B4: 8.43621	Sterimol/L: 14.8473

Surface and Volume Properties
Accessible surface: 563.976	Positive charged surface: 302.612	Negative charged surface: 261.364	Volume: 318.25
Hydrophobic surface: 523.555	Hydrophilic surface: 40.421

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.