MMsINC Database Search


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MMsINC code: MMs02086110

Type: Neutral
Formula: C₁₈H₁₆ClN₃OS

SMILES:

Clc1ccc(NC(=O)N2CCn3c(ccc3)C2c2sccc2)cc1

InChI:

InChI=1/C18H16ClN3OS/c19-13-5-7-14(8-6-13)20-18(23)22-11-10-21-9-1-3-15(21)17(22)16-4-2-12-24-16/h1-9,12,17H,10-11H2,(H,20,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9703 kcal/mol

Physical Properties
Molecular Weight: 357.865 g/mol	logS: -4.03795	SlogP: 5.202	Reactive groups: 0

Topological Properties
Globularity: 0.0925714	Sterimol/B1: 2.59064	Sterimol/B2: 4.39301	Sterimol/B3: 4.53225
Sterimol/B4: 6.96992	Sterimol/L: 16.3846

Surface and Volume Properties
Accessible surface: 566.213	Positive charged surface: 301.634	Negative charged surface: 264.579	Volume: 319.75
Hydrophobic surface: 528.157	Hydrophilic surface: 38.056

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.