MMsINC Database Search


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MMsINC code: MMs01076363

Type: Neutral
Formula: C₂₃H₂₂ClN₃O₂S

SMILES:

Clc1cc(ccc1C)C(=O)Nc1ccc(N2CCN(CC2)C(=O)c2sccc2)cc1

InChI:

InChI=1/C23H22ClN3O2S/c1-16-4-5-17(15-20(16)24)22(28)25-18-6-8-19(9-7-18)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)=188.985 kcal/mol

Physical Properties
Molecular Weight: 439.967 g/mol	logS: -5.96703	SlogP: 4.92462	Reactive groups: 0

Topological Properties
Globularity: 0.0402428	Sterimol/B1: 4.00204	Sterimol/B2: 4.36004	Sterimol/B3: 4.6421
Sterimol/B4: 4.71682	Sterimol/L: 21.8398

Surface and Volume Properties
Accessible surface: 708.47	Positive charged surface: 376.269	Negative charged surface: 332.201	Volume: 401
Hydrophobic surface: 624.234	Hydrophilic surface: 84.236

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.