MMsINC Database Search


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MMsINC code: MMs03036330

Type: Neutral
Formula: C₂₁H₂₀ClN₃OS

SMILES:

Clc1ccccc1CN(Cc1ncccc1)C(=S)Nc1cc(OC)ccc1

InChI:

InChI=1/C21H20ClN3OS/c1-26-19-10-6-9-17(13-19)24-21(27)25(15-18-8-4-5-12-23-18)14-16-7-2-3-11-20(16)22/h2-13H,14-15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.896 kcal/mol

Physical Properties
Molecular Weight: 397.93 g/mol	logS: -5.99103	SlogP: 5.6756	Reactive groups: 0

Topological Properties
Globularity: 0.113686	Sterimol/B1: 2.46454	Sterimol/B2: 5.9168	Sterimol/B3: 6.3843
Sterimol/B4: 7.66904	Sterimol/L: 15.3096

Surface and Volume Properties
Accessible surface: 634.238	Positive charged surface: 387.148	Negative charged surface: 247.091	Volume: 370.75
Hydrophobic surface: 564.731	Hydrophilic surface: 69.507

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.