MMsINC Database Search


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MMsINC code: MMs03368221

Type: Neutral
Formula: C₂₁H₁₈Cl₂N₂S

SMILES:

Clc1ccccc1CN(Cc1cc(Cl)ccc1)C(=S)Nc1ccccc1

InChI:

InChI=1/C21H18Cl2N2S/c22-18-9-6-7-16(13-18)14-25(15-17-8-4-5-12-20(17)23)21(26)24-19-10-2-1-3-11-19/h1-13H,14-15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.007 kcal/mol

Physical Properties
Molecular Weight: 401.361 g/mol	logS: -7.78016	SlogP: 6.9254	Reactive groups: 0

Topological Properties
Globularity: 0.112451	Sterimol/B1: 3.92105	Sterimol/B2: 4.02313	Sterimol/B3: 4.0554
Sterimol/B4: 9.27967	Sterimol/L: 15.0626

Surface and Volume Properties
Accessible surface: 614.688	Positive charged surface: 280.145	Negative charged surface: 334.543	Volume: 366.375
Hydrophobic surface: 566.069	Hydrophilic surface: 48.619

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.