MMsINC Database Search


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MMsINC code: MMs01106861

Type: Neutral
Formula: C₂₃H₂₂ClN₃O₂S

SMILES:

Clc1cc(NC(=O)c2ccc(cc2)C)ccc1N1CCN(CC1)C(=O)c1sccc1

InChI:

InChI=1/C23H22ClN3O2S/c1-16-4-6-17(7-5-16)22(28)25-18-8-9-20(19(24)15-18)26-10-12-27(13-11-26)23(29)21-3-2-14-30-21/h2-9,14-15H,10-13H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.904 kcal/mol

Physical Properties
Molecular Weight: 439.967 g/mol	logS: -6.28048	SlogP: 4.92462	Reactive groups: 0

Topological Properties
Globularity: 0.032362	Sterimol/B1: 3.56452	Sterimol/B2: 4.01511	Sterimol/B3: 4.32612
Sterimol/B4: 6.30111	Sterimol/L: 21.2335

Surface and Volume Properties
Accessible surface: 712.369	Positive charged surface: 383.691	Negative charged surface: 328.679	Volume: 400.75
Hydrophobic surface: 631.026	Hydrophilic surface: 81.343

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.